REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wte_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKQEVILKV QECAAWWILE RQSKLTKLMS ETMSINPFMT PFIFDYHSLN DATA SEQUENCE DFDELVEAII AKHLMTGHDT GFGKLIDEKI LPRVFGAYKL DKSYRAANEP DATA SEQUENCE FIHPCFDEID HVIQRDDGRI ELLSLKAGKW TIQLTMAVQL NKAFHEIINN DATA SEQUENCE YPGVADNIVV GVFYGNSHGL TDKYRILRGI NTGANHNVID IRDKVHVYAG DATA SEQUENCE KEFWSWLNNG EAETQHWVLE GIERAVKEAD IKEKNKDLIE KFKEHVAKKY DATA SEQUENCE NEQVLNADGT AQWHKLLEMI NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.131 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 N N 1.845 120.540 118.700 -0.008 0.000 2.405 2 N HA 0.375 5.114 4.740 -0.002 0.000 0.269 2 N C 0.580 175.794 175.510 -0.493 0.000 1.249 2 N CA -0.453 52.520 53.050 -0.128 0.000 0.974 2 N CB 0.968 39.368 38.487 -0.146 0.000 1.204 2 N HN 0.758 nan 8.380 nan 0.000 0.565 3 K N -0.787 118.997 120.400 -1.027 0.000 2.063 3 K HA -0.262 4.057 4.320 -0.002 0.000 0.208 3 K C 1.804 177.957 176.600 -0.746 0.000 1.048 3 K CA 1.483 56.816 56.287 -1.591 0.000 0.928 3 K CB -0.114 31.492 32.500 -1.490 0.000 0.713 3 K HN 0.705 nan 8.250 nan 0.000 0.442 4 Q N 0.469 119.997 119.800 -0.454 0.000 2.083 4 Q HA -0.180 4.159 4.340 -0.002 0.000 0.198 4 Q C 1.700 177.562 176.000 -0.229 0.000 0.969 4 Q CA 1.616 57.250 55.803 -0.282 0.000 0.838 4 Q CB 0.069 28.685 28.738 -0.203 0.000 0.900 4 Q HN 0.399 nan 8.270 nan 0.000 0.436 5 E N -0.450 119.616 120.200 -0.223 0.000 2.070 5 E HA -0.212 4.137 4.350 -0.002 0.000 0.197 5 E C 2.038 178.512 176.600 -0.210 0.000 1.004 5 E CA 1.761 58.047 56.400 -0.190 0.000 0.805 5 E CB 0.034 29.631 29.700 -0.172 0.000 0.744 5 E HN 0.213 nan 8.360 nan 0.000 0.451 6 V N 1.133 120.921 119.914 -0.210 0.000 2.283 6 V HA -0.230 3.889 4.120 -0.002 0.000 0.243 6 V C 2.239 178.273 176.094 -0.101 0.000 1.039 6 V CA 1.429 63.629 62.300 -0.166 0.000 1.016 6 V CB -0.365 31.514 31.823 0.093 0.000 0.650 6 V HN 0.260 nan 8.190 nan 0.000 0.449 7 I N -0.508 120.000 120.570 -0.103 0.000 2.127 7 I HA -0.259 3.910 4.170 -0.002 0.000 0.241 7 I C 2.384 178.464 176.117 -0.062 0.000 1.075 7 I CA 1.441 62.704 61.300 -0.062 0.000 1.334 7 I CB -0.405 37.537 38.000 -0.096 0.000 1.040 7 I HN 0.263 nan 8.210 nan 0.000 0.405 8 L N 0.657 121.826 121.223 -0.090 0.000 2.046 8 L HA -0.202 4.138 4.340 -0.002 0.000 0.208 8 L C 2.388 179.223 176.870 -0.059 0.000 1.077 8 L CA 1.845 56.644 54.840 -0.069 0.000 0.747 8 L CB -0.849 41.162 42.059 -0.080 0.000 0.896 8 L HN 0.148 nan 8.230 nan 0.000 0.432 9 K N -1.352 118.995 120.400 -0.088 0.000 2.116 9 K HA -0.028 4.291 4.320 -0.002 0.000 0.203 9 K C 2.029 178.593 176.600 -0.059 0.000 1.052 9 K CA 0.754 56.989 56.287 -0.088 0.000 0.952 9 K CB -0.108 32.306 32.500 -0.144 0.000 0.729 9 K HN 0.111 nan 8.250 nan 0.000 0.446 10 V N 1.768 121.650 119.914 -0.053 0.000 2.343 10 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 10 V C 2.481 178.596 176.094 0.035 0.000 1.051 10 V CA 1.709 64.008 62.300 -0.002 0.000 1.036 10 V CB -0.438 31.394 31.823 0.015 0.000 0.654 10 V HN 0.400 nan 8.190 nan 0.000 0.451 11 Q N -0.098 119.717 119.800 0.026 0.000 2.061 11 Q HA -0.307 4.032 4.340 -0.002 0.000 0.204 11 Q C 2.340 178.382 176.000 0.071 0.000 0.984 11 Q CA 2.382 58.214 55.803 0.048 0.000 0.846 11 Q CB -0.143 28.610 28.738 0.025 0.000 0.902 11 Q HN 0.763 nan 8.270 nan 0.000 0.421 12 E N -0.653 119.576 120.200 0.048 0.000 2.038 12 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 12 E C 2.060 178.735 176.600 0.126 0.000 1.000 12 E CA 1.635 58.075 56.400 0.066 0.000 0.803 12 E CB -0.075 29.637 29.700 0.021 0.000 0.750 12 E HN 0.495 nan 8.360 nan 0.000 0.448 13 C N 0.346 119.708 119.300 0.104 0.000 2.432 13 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 13 C C 2.875 178.058 174.990 0.322 0.000 1.249 13 C CA 0.945 60.059 59.018 0.160 0.000 1.725 13 C CB -1.150 26.625 27.740 0.058 0.000 2.028 13 C HN 0.621 nan 8.230 nan 0.000 0.477 14 A N 0.575 123.543 122.820 0.246 0.000 1.902 14 A HA 0.058 4.377 4.320 -0.002 0.000 0.217 14 A C 2.374 180.143 177.584 0.309 0.000 1.181 14 A CA 2.123 54.350 52.037 0.317 0.000 0.623 14 A CB -0.961 18.181 19.000 0.237 0.000 0.818 14 A HN 0.588 nan 8.150 nan 0.000 0.443 15 A N -1.026 121.927 122.820 0.221 0.000 1.873 15 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 15 A C 2.016 179.707 177.584 0.179 0.000 1.193 15 A CA 1.843 53.977 52.037 0.162 0.000 0.629 15 A CB -1.180 17.899 19.000 0.131 0.000 0.826 15 A HN 0.961 nan 8.150 nan 0.000 0.447 16 W N -0.890 120.471 121.300 0.102 0.000 2.318 16 W HA -0.227 4.432 4.660 -0.001 0.000 0.313 16 W C 1.978 178.589 176.519 0.153 0.000 1.221 16 W CA 2.054 59.462 57.345 0.105 0.000 1.266 16 W CB -0.554 28.968 29.460 0.103 0.000 1.150 16 W HN 0.488 nan 8.180 nan 0.000 0.496 17 W N 0.900 122.173 121.300 -0.045 0.000 2.388 17 W HA -0.109 4.550 4.660 -0.000 0.000 0.294 17 W C 2.170 178.508 176.519 -0.301 0.000 1.212 17 W CA 2.498 59.645 57.345 -0.330 0.000 1.271 17 W CB -0.769 28.737 29.460 0.077 0.000 1.126 17 W HN -0.089 nan 8.180 nan 0.000 0.535 18 I N 0.302 120.760 120.570 -0.186 0.000 2.163 18 I HA -0.383 3.786 4.170 -0.002 0.000 0.243 18 I C 2.437 178.326 176.117 -0.380 0.000 1.085 18 I CA 1.544 62.652 61.300 -0.320 0.000 1.347 18 I CB -0.815 37.114 38.000 -0.118 0.000 1.044 18 I HN -0.062 nan 8.210 nan 0.000 0.408 19 L N 0.049 121.076 121.223 -0.326 0.000 2.042 19 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 19 L C 2.587 179.218 176.870 -0.398 0.000 1.076 19 L CA 1.307 55.964 54.840 -0.305 0.000 0.749 19 L CB -0.581 41.336 42.059 -0.236 0.000 0.893 19 L HN 0.229 nan 8.230 nan 0.000 0.432 20 E N 0.238 120.064 120.200 -0.623 0.000 2.051 20 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 20 E C 2.313 178.634 176.600 -0.465 0.000 0.991 20 E CA 1.212 57.257 56.400 -0.593 0.000 0.799 20 E CB 0.075 29.238 29.700 -0.896 0.000 0.748 20 E HN 0.120 nan 8.360 nan 0.000 0.449 21 R N 0.149 120.272 120.500 -0.629 0.000 2.148 21 R HA -0.025 4.314 4.340 -0.002 0.000 0.227 21 R C 2.131 178.239 176.300 -0.320 0.000 1.103 21 R CA 0.816 56.611 56.100 -0.509 0.000 0.983 21 R CB -0.377 29.467 30.300 -0.760 0.000 0.874 21 R HN 0.350 nan 8.270 nan 0.000 0.451 22 Q N 0.135 119.758 119.800 -0.295 0.000 2.119 22 Q HA -0.061 4.278 4.340 -0.002 0.000 0.201 22 Q C 2.025 177.941 176.000 -0.139 0.000 0.972 22 Q CA 1.782 57.471 55.803 -0.190 0.000 0.847 22 Q CB -0.348 28.292 28.738 -0.163 0.000 0.903 22 Q HN 0.382 nan 8.270 nan 0.000 0.433 23 S N 0.766 116.377 115.700 -0.149 0.000 2.419 23 S HA -0.172 4.297 4.470 -0.002 0.000 0.233 23 S C 1.900 176.468 174.600 -0.053 0.000 1.016 23 S CA 1.351 59.495 58.200 -0.093 0.000 0.974 23 S CB -0.071 63.070 63.200 -0.099 0.000 0.786 23 S HN 0.169 nan 8.310 nan 0.000 0.492 24 K N 1.522 121.875 120.400 -0.079 0.000 2.074 24 K HA -0.033 4.286 4.320 -0.002 0.000 0.209 24 K C 1.882 178.506 176.600 0.039 0.000 1.048 24 K CA 1.907 58.173 56.287 -0.034 0.000 0.926 24 K CB -0.652 31.767 32.500 -0.134 0.000 0.713 24 K HN 0.569 nan 8.250 nan 0.000 0.444 25 L N -0.289 120.920 121.223 -0.023 0.000 2.102 25 L HA -0.037 4.302 4.340 -0.002 0.000 0.202 25 L C 2.568 179.500 176.870 0.104 0.000 1.076 25 L CA 1.414 56.301 54.840 0.078 0.000 0.761 25 L CB -1.051 40.996 42.059 -0.021 0.000 0.921 25 L HN 0.386 nan 8.230 nan 0.000 0.444 26 T N -2.261 112.307 114.554 0.023 0.000 2.821 26 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 26 T C 1.692 176.392 174.700 -0.000 0.000 1.046 26 T CA 1.001 63.105 62.100 0.007 0.000 1.139 26 T CB -0.220 68.639 68.868 -0.016 0.000 0.871 26 T HN 0.219 nan 8.240 nan 0.000 0.454 27 K N 0.447 120.850 120.400 0.006 0.000 2.444 27 K HA 0.325 4.644 4.320 -0.002 0.000 0.193 27 K C -0.240 176.334 176.600 -0.044 0.000 1.024 27 K CA -0.262 56.018 56.287 -0.011 0.000 1.077 27 K CB -0.049 32.453 32.500 0.004 0.000 0.833 27 K HN 0.079 nan 8.250 nan 0.000 0.517 28 L N 0.627 121.839 121.223 -0.017 0.000 3.597 28 L HA -0.200 4.139 4.340 -0.002 0.000 0.440 28 L C -0.709 176.067 176.870 -0.157 0.000 1.277 28 L CA 1.271 55.974 54.840 -0.228 0.000 0.852 28 L CB -1.838 39.843 42.059 -0.629 0.000 1.708 28 L HN 0.288 nan 8.230 nan 0.000 0.885 29 M N -0.496 119.216 119.600 0.186 0.000 2.435 29 M HA 0.246 4.725 4.480 -0.002 0.000 0.344 29 M C 1.295 177.810 176.300 0.358 0.000 1.329 29 M CA 0.546 55.968 55.300 0.202 0.000 1.320 29 M CB 0.486 33.191 32.600 0.174 0.000 1.309 29 M HN 0.372 nan 8.290 nan 0.000 0.451 30 S N -0.289 115.537 115.700 0.211 0.000 2.559 30 S HA 0.113 4.582 4.470 -0.002 0.000 0.226 30 S C 0.915 175.573 174.600 0.097 0.000 1.000 30 S CA -0.463 57.848 58.200 0.185 0.000 0.948 30 S CB 0.028 63.222 63.200 -0.009 0.000 0.870 30 S HN 0.625 nan 8.310 nan 0.000 0.497 31 E N 2.502 122.768 120.200 0.110 0.000 2.204 31 E HA -0.079 4.270 4.350 -0.002 0.000 0.195 31 E C 1.876 178.521 176.600 0.074 0.000 0.990 31 E CA 1.575 58.020 56.400 0.075 0.000 0.821 31 E CB -0.660 29.085 29.700 0.075 0.000 0.750 31 E HN 0.814 nan 8.360 nan 0.000 0.477 32 T N -1.997 112.625 114.554 0.113 0.000 3.129 32 T HA 0.121 4.470 4.350 -0.002 0.000 0.251 32 T C 0.679 175.440 174.700 0.101 0.000 1.117 32 T CA -0.230 61.955 62.100 0.142 0.000 1.034 32 T CB -0.132 68.872 68.868 0.227 0.000 0.968 32 T HN 0.016 nan 8.240 nan 0.000 0.526 33 M N 3.677 123.210 119.600 -0.113 0.000 2.105 33 M HA 0.373 4.852 4.480 -0.002 0.000 0.350 33 M C -0.126 176.122 176.300 -0.086 0.000 1.308 33 M CA -0.510 54.592 55.300 -0.330 0.000 1.108 33 M CB 0.628 32.855 32.600 -0.622 0.000 1.622 33 M HN 0.342 nan 8.290 nan 0.000 0.468 34 S N 5.641 121.331 115.700 -0.015 0.000 2.616 34 S HA 0.711 5.180 4.470 -0.002 0.000 0.277 34 S C -0.466 174.131 174.600 -0.005 0.000 1.234 34 S CA -0.810 57.396 58.200 0.011 0.000 1.028 34 S CB 1.124 64.344 63.200 0.033 0.000 0.988 34 S HN 0.733 nan 8.310 nan 0.000 0.522 35 I N 2.345 122.909 120.570 -0.011 0.000 2.466 35 I HA 0.318 4.487 4.170 -0.002 0.000 0.289 35 I C -0.474 175.620 176.117 -0.039 0.000 1.026 35 I CA -0.696 60.580 61.300 -0.040 0.000 1.078 35 I CB 1.929 39.875 38.000 -0.091 0.000 1.249 35 I HN 0.654 nan 8.210 nan 0.000 0.429 36 N N 8.630 127.309 118.700 -0.035 0.000 2.415 36 N HA 0.245 4.984 4.740 -0.002 0.000 0.246 36 N C -1.822 173.633 175.510 -0.093 0.000 1.078 36 N CA -2.102 50.935 53.050 -0.021 0.000 0.942 36 N CB 1.332 39.832 38.487 0.022 0.000 1.140 36 N HN 0.295 nan 8.380 nan 0.000 0.501 37 P HA 0.005 nan 4.420 nan 0.000 0.233 37 P C 0.787 177.827 177.300 -0.433 0.000 1.167 37 P CA 0.726 63.624 63.100 -0.335 0.000 0.770 37 P CB -0.003 31.438 31.700 -0.432 0.000 0.837 38 F N -0.818 119.059 119.950 -0.122 0.000 2.512 38 F HA 0.164 4.690 4.527 -0.001 0.000 0.296 38 F C 2.453 178.149 175.800 -0.173 0.000 1.110 38 F CA 0.819 58.733 58.000 -0.144 0.000 1.446 38 F CB -0.605 38.328 39.000 -0.111 0.000 1.092 38 F HN -0.229 nan 8.300 nan 0.000 0.554 39 M N -0.421 119.171 119.600 -0.013 0.000 2.510 39 M HA -0.022 4.457 4.480 -0.002 0.000 0.256 39 M C 2.179 178.427 176.300 -0.087 0.000 1.132 39 M CA 0.912 56.198 55.300 -0.022 0.000 1.105 39 M CB -0.450 32.151 32.600 0.002 0.000 1.375 39 M HN 0.169 nan 8.290 nan 0.000 0.477 40 T N -0.535 113.852 114.554 -0.277 0.000 2.665 40 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 40 T C -0.881 173.373 174.700 -0.744 0.000 1.035 40 T CA 1.140 62.940 62.100 -0.500 0.000 1.151 40 T CB -2.126 66.344 68.868 -0.664 0.000 0.862 40 T HN 0.173 nan 8.240 nan 0.000 0.438 41 P HA -0.002 nan 4.420 nan 0.000 0.218 41 P C 1.345 178.602 177.300 -0.071 0.000 1.148 41 P CA 0.688 63.409 63.100 -0.632 0.000 0.822 41 P CB -0.299 31.093 31.700 -0.514 0.000 0.784 42 F N 0.304 120.165 119.950 -0.150 0.000 2.113 42 F HA -0.135 4.391 4.527 -0.002 0.000 0.297 42 F C 1.894 177.733 175.800 0.065 0.000 1.103 42 F CA 1.347 59.335 58.000 -0.020 0.000 1.248 42 F CB -0.648 38.319 39.000 -0.055 0.000 0.999 42 F HN -0.283 nan 8.300 nan 0.000 0.475 43 I N -0.028 120.553 120.570 0.018 0.000 2.226 43 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 43 I C 2.409 178.580 176.117 0.091 0.000 1.100 43 I CA 1.248 62.566 61.300 0.030 0.000 1.374 43 I CB -1.733 36.328 38.000 0.102 0.000 1.057 43 I HN 0.210 nan 8.210 nan 0.000 0.413 44 F N 2.300 122.233 119.950 -0.027 0.000 2.065 44 F HA -0.281 4.245 4.527 -0.002 0.000 0.298 44 F C 2.167 177.996 175.800 0.048 0.000 1.112 44 F CA 2.074 60.114 58.000 0.066 0.000 1.212 44 F CB -0.218 38.891 39.000 0.182 0.000 0.975 44 F HN 0.105 nan 8.300 nan 0.000 0.476 45 D N -1.790 118.658 120.400 0.080 0.000 2.183 45 D HA -0.151 4.488 4.640 -0.002 0.000 0.205 45 D C 1.938 178.149 176.300 -0.148 0.000 0.962 45 D CA 0.998 54.972 54.000 -0.044 0.000 0.849 45 D CB -0.626 40.202 40.800 0.046 0.000 0.978 45 D HN 0.417 nan 8.370 nan 0.000 0.488 46 Y N 0.553 120.609 120.300 -0.408 0.000 2.274 46 Y HA -0.182 4.367 4.550 -0.002 0.000 0.290 46 Y C 1.597 177.174 175.900 -0.540 0.000 1.145 46 Y CA 1.558 59.323 58.100 -0.558 0.000 1.203 46 Y CB 0.156 38.042 38.460 -0.957 0.000 0.984 46 Y HN 0.150 nan 8.280 nan 0.000 0.533 47 H N -0.875 118.171 119.070 -0.040 0.000 2.520 47 H HA 0.244 4.799 4.556 -0.001 0.000 0.284 47 H C 0.521 175.762 175.328 -0.145 0.000 1.037 47 H CA 0.631 56.647 56.048 -0.055 0.000 1.168 47 H CB 0.167 29.927 29.762 -0.003 0.000 1.497 47 H HN 0.148 nan 8.280 nan 0.000 0.547 48 S N 1.009 116.621 115.700 -0.147 0.000 3.631 48 S HA -0.163 4.306 4.470 -0.002 0.000 0.366 48 S C 0.411 174.863 174.600 -0.247 0.000 0.993 48 S CA 0.059 58.141 58.200 -0.195 0.000 1.167 48 S CB -1.908 61.209 63.200 -0.139 0.000 0.909 48 S HN 0.343 nan 8.310 nan 0.000 0.478 49 L N 1.042 122.001 121.223 -0.441 0.000 2.375 49 L HA 0.377 4.716 4.340 -0.002 0.000 0.271 49 L C 1.400 177.906 176.870 -0.607 0.000 1.107 49 L CA -0.639 53.919 54.840 -0.470 0.000 0.806 49 L CB 0.399 42.209 42.059 -0.415 0.000 1.146 49 L HN 0.149 nan 8.230 nan 0.000 0.447 50 N N 0.831 119.411 118.700 -0.200 0.000 2.322 50 N HA 0.044 4.783 4.740 -0.002 0.000 0.181 50 N C -0.565 175.067 175.510 0.204 0.000 1.088 50 N CA 0.242 53.280 53.050 -0.020 0.000 0.885 50 N CB 0.444 38.933 38.487 0.004 0.000 1.013 50 N HN 0.774 nan 8.380 nan 0.000 0.472 51 D N -2.260 118.322 120.400 0.303 0.000 2.713 51 D HA 0.046 4.685 4.640 -0.002 0.000 0.306 51 D C 0.185 176.724 176.300 0.398 0.000 1.299 51 D CA -0.761 53.450 54.000 0.352 0.000 0.823 51 D CB 0.149 41.067 40.800 0.197 0.000 1.353 51 D HN -0.194 nan 8.370 nan 0.000 0.447 52 F N 0.604 120.646 119.950 0.154 0.000 2.206 52 F HA -0.046 4.479 4.527 -0.002 0.000 0.298 52 F C 1.818 177.692 175.800 0.123 0.000 1.090 52 F CA 1.904 59.971 58.000 0.112 0.000 1.323 52 F CB -0.046 38.952 39.000 -0.003 0.000 1.028 52 F HN 0.547 nan 8.300 nan 0.000 0.492 53 D N 0.404 120.879 120.400 0.125 0.000 2.133 53 D HA -0.261 4.378 4.640 -0.002 0.000 0.192 53 D C 1.823 178.118 176.300 -0.008 0.000 1.001 53 D CA 1.884 55.906 54.000 0.036 0.000 0.844 53 D CB -0.210 40.643 40.800 0.088 0.000 0.944 53 D HN 0.520 nan 8.370 nan 0.000 0.447 54 E N -0.284 119.942 120.200 0.044 0.000 2.110 54 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 54 E C 2.198 178.803 176.600 0.009 0.000 0.988 54 E CA 0.326 56.744 56.400 0.029 0.000 0.804 54 E CB -0.066 29.656 29.700 0.037 0.000 0.745 54 E HN 0.242 nan 8.360 nan 0.000 0.458 55 L N 0.594 121.834 121.223 0.028 0.000 2.017 55 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 55 L C 2.236 179.018 176.870 -0.146 0.000 1.073 55 L CA 1.391 56.231 54.840 0.000 0.000 0.745 55 L CB -0.378 41.718 42.059 0.061 0.000 0.894 55 L HN -0.073 nan 8.230 nan 0.000 0.432 56 V N -0.059 119.672 119.914 -0.305 0.000 2.332 56 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 56 V C 2.589 178.645 176.094 -0.064 0.000 1.055 56 V CA 2.043 64.208 62.300 -0.225 0.000 1.038 56 V CB -0.785 30.889 31.823 -0.248 0.000 0.651 56 V HN 0.623 nan 8.190 nan 0.000 0.450 57 E N 0.390 120.567 120.200 -0.039 0.000 2.051 57 E HA -0.245 4.104 4.350 -0.002 0.000 0.192 57 E C 2.247 178.843 176.600 -0.006 0.000 0.991 57 E CA 1.472 57.876 56.400 0.006 0.000 0.799 57 E CB -0.233 29.471 29.700 0.008 0.000 0.748 57 E HN 0.564 nan 8.360 nan 0.000 0.449 58 A N 0.907 123.708 122.820 -0.032 0.000 1.933 58 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 58 A C 2.149 179.704 177.584 -0.049 0.000 1.175 58 A CA 1.186 53.189 52.037 -0.057 0.000 0.628 58 A CB -0.506 18.442 19.000 -0.087 0.000 0.814 58 A HN 0.338 nan 8.150 nan 0.000 0.444 59 I N -0.665 119.885 120.570 -0.034 0.000 2.233 59 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 59 I C 2.298 178.442 176.117 0.046 0.000 1.093 59 I CA 1.126 62.417 61.300 -0.014 0.000 1.380 59 I CB -0.270 37.706 38.000 -0.041 0.000 1.067 59 I HN 0.284 nan 8.210 nan 0.000 0.413 60 I N 0.813 121.430 120.570 0.078 0.000 2.163 60 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 60 I C 2.804 178.967 176.117 0.077 0.000 1.085 60 I CA 1.450 62.845 61.300 0.158 0.000 1.347 60 I CB -0.413 37.726 38.000 0.232 0.000 1.044 60 I HN 0.195 nan 8.210 nan 0.000 0.408 61 A N 0.728 123.563 122.820 0.024 0.000 1.865 61 A HA -0.304 4.015 4.320 -0.002 0.000 0.217 61 A C 2.262 179.824 177.584 -0.036 0.000 1.191 61 A CA 2.257 54.283 52.037 -0.019 0.000 0.623 61 A CB -0.575 18.413 19.000 -0.020 0.000 0.826 61 A HN 0.279 nan 8.150 nan 0.000 0.444 62 K N -0.201 120.187 120.400 -0.020 0.000 2.044 62 K HA -0.256 4.063 4.320 -0.002 0.000 0.210 62 K C 1.887 178.488 176.600 0.002 0.000 1.049 62 K CA 2.469 58.745 56.287 -0.017 0.000 0.927 62 K CB -0.717 31.771 32.500 -0.020 0.000 0.713 62 K HN 0.695 nan 8.250 nan 0.000 0.443 63 H N -0.171 118.863 119.070 -0.059 0.000 2.353 63 H HA 0.007 4.562 4.556 -0.002 0.000 0.300 63 H C 1.783 177.023 175.328 -0.147 0.000 1.090 63 H CA 2.198 58.212 56.048 -0.055 0.000 1.327 63 H CB -0.207 29.560 29.762 0.009 0.000 1.383 63 H HN 0.195 nan 8.280 nan 0.000 0.508 64 L N -0.600 120.440 121.223 -0.305 0.000 2.017 64 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 64 L C 2.512 178.885 176.870 -0.829 0.000 1.073 64 L CA 1.183 55.662 54.840 -0.602 0.000 0.745 64 L CB -0.398 41.395 42.059 -0.444 0.000 0.894 64 L HN 0.375 nan 8.230 nan 0.000 0.432 65 M N -0.827 118.522 119.600 -0.418 0.000 2.108 65 M HA -0.178 4.301 4.480 -0.002 0.000 0.261 65 M C 2.374 178.602 176.300 -0.120 0.000 1.066 65 M CA 1.890 57.066 55.300 -0.207 0.000 1.107 65 M CB -1.491 31.082 32.600 -0.044 0.000 1.356 65 M HN 0.245 nan 8.290 nan 0.000 0.406 66 T N 0.641 115.120 114.554 -0.124 0.000 2.684 66 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 66 T C 1.844 176.516 174.700 -0.045 0.000 1.036 66 T CA 1.787 63.857 62.100 -0.049 0.000 1.148 66 T CB -0.770 68.078 68.868 -0.033 0.000 0.863 66 T HN 0.622 nan 8.240 nan 0.000 0.436 67 G N 1.240 109.918 108.800 -0.204 0.000 2.442 67 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.219 67 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.219 67 G C 1.356 176.320 174.900 0.107 0.000 1.141 67 G CA 0.834 45.851 45.100 -0.139 0.000 0.763 67 G HN 0.511 nan 8.290 nan 0.000 0.554 68 H N 0.932 120.073 119.070 0.118 0.000 2.357 68 H HA -0.022 4.533 4.556 -0.002 0.000 0.301 68 H C 2.294 177.867 175.328 0.409 0.000 1.082 68 H CA 1.241 57.482 56.048 0.322 0.000 1.342 68 H CB -0.330 29.559 29.762 0.210 0.000 1.389 68 H HN 0.251 nan 8.280 nan 0.000 0.511 69 D N -0.030 120.590 120.400 0.366 0.000 2.117 69 D HA -0.093 4.546 4.640 -0.002 0.000 0.197 69 D C 2.005 178.506 176.300 0.335 0.000 0.987 69 D CA 1.460 55.653 54.000 0.323 0.000 0.829 69 D CB -0.309 40.624 40.800 0.222 0.000 0.961 69 D HN 0.324 nan 8.370 nan 0.000 0.460 70 T N -0.011 114.704 114.554 0.269 0.000 2.674 70 T HA -0.091 4.258 4.350 -0.002 0.000 0.265 70 T C 1.997 176.862 174.700 0.275 0.000 1.039 70 T CA 1.547 63.788 62.100 0.234 0.000 1.150 70 T CB -0.680 68.290 68.868 0.170 0.000 0.864 70 T HN 0.245 nan 8.240 nan 0.000 0.427 71 G N 0.259 109.294 108.800 0.392 0.000 2.422 71 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.218 71 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.218 71 G C 1.363 176.319 174.900 0.094 0.000 1.146 71 G CA 0.264 45.658 45.100 0.491 0.000 0.769 71 G HN 0.451 nan 8.290 nan 0.000 0.547 72 F N 2.198 122.079 119.950 -0.116 0.000 2.146 72 F HA 0.087 4.613 4.527 -0.002 0.000 0.298 72 F C 2.596 178.302 175.800 -0.156 0.000 1.096 72 F CA 1.523 59.208 58.000 -0.525 0.000 1.275 72 F CB -0.343 38.462 39.000 -0.324 0.000 1.008 72 F HN 0.119 nan 8.300 nan 0.000 0.480 73 G N 0.033 108.953 108.800 0.199 0.000 2.418 73 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 73 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 73 G C 1.730 176.666 174.900 0.060 0.000 1.158 73 G CA 0.797 46.059 45.100 0.271 0.000 0.771 73 G HN 0.319 nan 8.290 nan 0.000 0.545 74 K N -0.481 119.943 120.400 0.040 0.000 2.097 74 K HA -0.010 4.309 4.320 -0.002 0.000 0.206 74 K C 2.335 178.898 176.600 -0.062 0.000 1.049 74 K CA 0.898 57.205 56.287 0.034 0.000 0.933 74 K CB -0.259 32.310 32.500 0.116 0.000 0.717 74 K HN 0.275 nan 8.250 nan 0.000 0.442 75 L N 1.435 122.505 121.223 -0.255 0.000 2.017 75 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 75 L C 1.918 178.592 176.870 -0.326 0.000 1.073 75 L CA 1.598 56.232 54.840 -0.342 0.000 0.745 75 L CB -0.324 41.265 42.059 -0.783 0.000 0.894 75 L HN 0.107 nan 8.230 nan 0.000 0.432 76 I N -0.020 120.259 120.570 -0.485 0.000 2.226 76 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 76 I C 2.320 178.384 176.117 -0.088 0.000 1.100 76 I CA 1.756 62.847 61.300 -0.348 0.000 1.374 76 I CB -1.386 36.255 38.000 -0.598 0.000 1.057 76 I HN 0.439 nan 8.210 nan 0.000 0.413 77 D N 0.874 121.267 120.400 -0.012 0.000 2.091 77 D HA -0.169 4.470 4.640 -0.002 0.000 0.199 77 D C 1.995 178.407 176.300 0.187 0.000 0.980 77 D CA 1.519 55.618 54.000 0.166 0.000 0.831 77 D CB 0.134 41.018 40.800 0.139 0.000 0.987 77 D HN 0.390 nan 8.370 nan 0.000 0.460 78 E N -0.984 119.248 120.200 0.054 0.000 2.276 78 E HA 0.024 4.373 4.350 -0.002 0.000 0.193 78 E C 1.789 178.370 176.600 -0.031 0.000 0.983 78 E CA 0.394 56.805 56.400 0.019 0.000 0.861 78 E CB 0.504 30.198 29.700 -0.010 0.000 0.817 78 E HN 0.109 nan 8.360 nan 0.000 0.485 79 K N 0.212 120.574 120.400 -0.062 0.000 2.309 79 K HA 0.211 4.530 4.320 -0.002 0.000 0.210 79 K C 2.110 178.676 176.600 -0.056 0.000 1.114 79 K CA 0.161 56.382 56.287 -0.110 0.000 0.912 79 K CB -0.130 32.268 32.500 -0.169 0.000 1.198 79 K HN 0.031 nan 8.250 nan 0.000 0.471 80 I N 1.457 122.010 120.570 -0.028 0.000 2.202 80 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 80 I C 2.274 178.480 176.117 0.150 0.000 1.091 80 I CA 0.904 62.234 61.300 0.049 0.000 1.368 80 I CB -0.181 37.864 38.000 0.074 0.000 1.058 80 I HN -0.035 nan 8.210 nan 0.000 0.410 81 L N 0.887 122.176 121.223 0.111 0.000 1.989 81 L HA -0.137 4.202 4.340 -0.002 0.000 0.211 81 L C -0.415 176.467 176.870 0.020 0.000 1.071 81 L CA 2.520 57.402 54.840 0.068 0.000 0.749 81 L CB -1.717 40.169 42.059 -0.288 0.000 0.890 81 L HN 0.130 nan 8.230 nan 0.000 0.431 82 P HA -0.105 nan 4.420 nan 0.000 0.215 82 P C 1.467 178.709 177.300 -0.096 0.000 1.157 82 P CA 1.455 64.509 63.100 -0.076 0.000 0.859 82 P CB -0.012 31.656 31.700 -0.052 0.000 0.786 83 R N -0.789 119.663 120.500 -0.080 0.000 2.119 83 R HA 0.028 4.367 4.340 -0.002 0.000 0.222 83 R C 1.932 178.147 176.300 -0.141 0.000 1.088 83 R CA 0.984 57.019 56.100 -0.107 0.000 0.984 83 R CB -0.679 29.559 30.300 -0.102 0.000 0.884 83 R HN 0.131 nan 8.270 nan 0.000 0.447 84 V N -0.685 119.133 119.914 -0.161 0.000 2.672 84 V HA -0.013 4.106 4.120 -0.002 0.000 0.242 84 V C 1.131 176.912 176.094 -0.521 0.000 1.059 84 V CA 1.261 63.338 62.300 -0.372 0.000 1.081 84 V CB -0.087 31.444 31.823 -0.488 0.000 0.752 84 V HN 0.123 nan 8.190 nan 0.000 0.472 85 F N 0.503 120.405 119.950 -0.081 0.000 2.678 85 F HA 0.507 5.033 4.527 -0.002 0.000 0.305 85 F C 1.830 177.533 175.800 -0.162 0.000 1.090 85 F CA 0.581 58.518 58.000 -0.104 0.000 1.272 85 F CB 0.116 39.055 39.000 -0.101 0.000 1.060 85 F HN 0.237 nan 8.300 nan 0.000 0.576 86 G N 1.087 109.835 108.800 -0.087 0.000 2.160 86 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.251 86 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.251 86 G C 0.395 175.093 174.900 -0.335 0.000 1.008 86 G CA -0.001 44.966 45.100 -0.222 0.000 0.724 86 G HN 0.644 nan 8.290 nan 0.000 0.514 87 A N -0.493 122.195 122.820 -0.219 0.000 2.462 87 A HA 0.607 4.926 4.320 -0.002 0.000 0.243 87 A C -0.006 177.430 177.584 -0.248 0.000 1.076 87 A CA -0.108 51.811 52.037 -0.196 0.000 0.773 87 A CB 0.271 19.123 19.000 -0.246 0.000 1.010 87 A HN 0.648 nan 8.150 nan 0.000 0.493 88 Y N 1.520 121.771 120.300 -0.082 0.000 2.383 88 Y HA 0.367 4.916 4.550 -0.002 0.000 0.344 88 Y C 0.667 176.362 175.900 -0.342 0.000 0.986 88 Y CA -0.091 57.856 58.100 -0.254 0.000 1.175 88 Y CB 1.003 39.219 38.460 -0.407 0.000 1.152 88 Y HN 0.699 nan 8.280 nan 0.000 0.511 89 K N 2.717 123.019 120.400 -0.164 0.000 2.298 89 K HA 0.288 4.607 4.320 -0.002 0.000 0.280 89 K C -0.969 175.363 176.600 -0.447 0.000 1.032 89 K CA -0.283 55.848 56.287 -0.260 0.000 0.958 89 K CB 0.462 32.883 32.500 -0.132 0.000 0.978 89 K HN 0.609 nan 8.250 nan 0.000 0.472 90 L N 5.877 126.852 121.223 -0.414 0.000 2.423 90 L HA 0.153 4.492 4.340 -0.002 0.000 0.249 90 L C -0.390 176.428 176.870 -0.086 0.000 1.276 90 L CA 0.081 54.769 54.840 -0.253 0.000 1.199 90 L CB -0.795 41.133 42.059 -0.218 0.000 1.407 90 L HN 0.769 nan 8.230 nan 0.000 0.410 91 D N -0.827 119.558 120.400 -0.026 0.000 2.506 91 D HA 0.085 4.724 4.640 -0.002 0.000 0.272 91 D C 1.125 177.463 176.300 0.064 0.000 1.214 91 D CA -0.643 53.364 54.000 0.012 0.000 1.067 91 D CB 0.778 41.581 40.800 0.005 0.000 1.117 91 D HN 0.046 nan 8.370 nan 0.000 0.578 92 K N -0.535 119.895 120.400 0.050 0.000 2.032 92 K HA -0.207 4.112 4.320 -0.002 0.000 0.209 92 K C 2.011 178.643 176.600 0.053 0.000 1.048 92 K CA 1.642 57.959 56.287 0.050 0.000 0.927 92 K CB -0.315 32.208 32.500 0.039 0.000 0.712 92 K HN 0.337 nan 8.250 nan 0.000 0.441 93 S N -0.453 115.282 115.700 0.058 0.000 2.356 93 S HA -0.213 4.256 4.470 -0.002 0.000 0.223 93 S C 1.940 176.574 174.600 0.057 0.000 1.032 93 S CA 1.248 59.478 58.200 0.050 0.000 1.005 93 S CB -0.550 62.681 63.200 0.051 0.000 0.867 93 S HN 0.520 nan 8.310 nan 0.000 0.449 94 Y N 2.104 122.392 120.300 -0.020 0.000 2.128 94 Y HA -0.088 4.461 4.550 -0.002 0.000 0.284 94 Y C 2.460 178.337 175.900 -0.037 0.000 1.154 94 Y CA 2.061 60.141 58.100 -0.033 0.000 1.149 94 Y CB -0.292 38.134 38.460 -0.057 0.000 0.976 94 Y HN 0.228 nan 8.280 nan 0.000 0.505 95 R N -0.301 120.265 120.500 0.109 0.000 2.096 95 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 95 R C 2.471 178.753 176.300 -0.029 0.000 1.127 95 R CA 1.084 57.222 56.100 0.063 0.000 0.968 95 R CB -0.603 29.755 30.300 0.097 0.000 0.861 95 R HN 0.424 nan 8.270 nan 0.000 0.440 96 A N 0.979 123.778 122.820 -0.034 0.000 1.969 96 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 96 A C 2.186 179.714 177.584 -0.093 0.000 1.169 96 A CA 1.593 53.598 52.037 -0.052 0.000 0.635 96 A CB -0.290 18.694 19.000 -0.026 0.000 0.810 96 A HN 0.381 nan 8.150 nan 0.000 0.445 97 A N -1.065 121.674 122.820 -0.136 0.000 2.147 97 A HA 0.172 4.491 4.320 -0.002 0.000 0.211 97 A C 0.583 178.035 177.584 -0.220 0.000 1.160 97 A CA -0.001 51.937 52.037 -0.164 0.000 0.781 97 A CB 0.047 18.948 19.000 -0.164 0.000 0.842 97 A HN 0.430 nan 8.150 nan 0.000 0.475 98 N N 1.382 119.920 118.700 -0.270 0.000 2.531 98 N HA 0.212 4.951 4.740 -0.002 0.000 0.268 98 N C -1.322 174.085 175.510 -0.171 0.000 1.023 98 N CA -0.184 52.717 53.050 -0.247 0.000 0.896 98 N CB 1.269 39.478 38.487 -0.462 0.000 1.233 98 N HN 0.383 nan 8.380 nan 0.000 0.512 99 E N 1.837 121.899 120.200 -0.229 0.000 2.413 99 E HA 0.036 4.385 4.350 -0.002 0.000 0.263 99 E C -1.478 174.778 176.600 -0.573 0.000 1.015 99 E CA -0.998 55.211 56.400 -0.318 0.000 0.916 99 E CB 0.847 30.430 29.700 -0.195 0.000 0.947 99 E HN 0.371 nan 8.360 nan 0.000 0.440 100 P HA 0.096 nan 4.420 nan 0.000 0.248 100 P C -0.177 176.644 177.300 -0.799 0.000 1.708 100 P CA 0.038 62.752 63.100 -0.643 0.000 1.062 100 P CB -0.101 31.310 31.700 -0.482 0.000 1.562 101 F N -0.505 119.076 119.950 -0.615 0.000 2.722 101 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 101 F C 1.937 177.589 175.800 -0.247 0.000 1.175 101 F CA 0.137 57.727 58.000 -0.683 0.000 1.462 101 F CB -0.308 38.401 39.000 -0.483 0.000 1.111 101 F HN -0.018 nan 8.300 nan 0.000 0.592 102 I N -0.765 119.700 120.570 -0.175 0.000 2.928 102 I HA -0.129 4.040 4.170 -0.002 0.000 0.266 102 I C 1.093 177.204 176.117 -0.010 0.000 1.234 102 I CA 0.574 61.809 61.300 -0.109 0.000 1.483 102 I CB -0.600 37.287 38.000 -0.189 0.000 1.097 102 I HN -0.062 nan 8.210 nan 0.000 0.455 103 H N 1.378 120.567 119.070 0.199 0.000 2.732 103 H HA 0.140 4.695 4.556 -0.002 0.000 0.351 103 H C -1.498 173.950 175.328 0.201 0.000 1.090 103 H CA -2.083 54.073 56.048 0.180 0.000 1.431 103 H CB -0.029 29.814 29.762 0.134 0.000 1.447 103 H HN 0.026 nan 8.280 nan 0.000 0.582 104 P HA -0.125 nan 4.420 nan 0.000 0.225 104 P C 1.416 178.768 177.300 0.087 0.000 1.148 104 P CA 0.917 64.106 63.100 0.149 0.000 0.779 104 P CB -0.186 31.577 31.700 0.106 0.000 0.780 105 C N -3.293 116.018 119.300 0.018 0.000 2.419 105 C HA -0.013 4.446 4.460 -0.002 0.000 0.283 105 C C 2.155 177.012 174.990 -0.222 0.000 1.373 105 C CA -0.003 58.935 59.018 -0.133 0.000 1.781 105 C CB -2.519 25.101 27.740 -0.202 0.000 1.886 105 C HN 0.065 nan 8.230 nan 0.000 0.520 106 F N 1.560 121.612 119.950 0.170 0.000 2.811 106 F HA 0.102 4.628 4.527 -0.002 0.000 0.301 106 F C 1.843 177.721 175.800 0.130 0.000 1.151 106 F CA 0.631 58.744 58.000 0.187 0.000 1.412 106 F CB -0.487 38.666 39.000 0.255 0.000 1.113 106 F HN 0.147 nan 8.300 nan 0.000 0.579 107 D N 0.451 120.969 120.400 0.196 0.000 2.182 107 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 107 D C 1.802 178.165 176.300 0.106 0.000 0.986 107 D CA 1.115 55.191 54.000 0.126 0.000 0.847 107 D CB -0.160 40.688 40.800 0.080 0.000 0.942 107 D HN 0.278 nan 8.370 nan 0.000 0.467 108 E N -0.190 120.080 120.200 0.115 0.000 2.489 108 E HA 0.039 4.388 4.350 -0.002 0.000 0.193 108 E C 0.349 177.094 176.600 0.241 0.000 1.057 108 E CA 0.007 56.482 56.400 0.126 0.000 0.866 108 E CB 0.775 30.493 29.700 0.030 0.000 0.916 108 E HN 0.262 nan 8.360 nan 0.000 0.500 109 I N 1.949 122.665 120.570 0.244 0.000 2.339 109 I HA 0.091 4.260 4.170 -0.002 0.000 0.290 109 I C 0.928 177.093 176.117 0.079 0.000 0.994 109 I CA -0.365 61.072 61.300 0.227 0.000 1.191 109 I CB 1.460 39.659 38.000 0.332 0.000 1.343 109 I HN -0.203 nan 8.210 nan 0.000 0.458 110 D N 4.467 124.882 120.400 0.024 0.000 2.162 110 D HA -0.010 4.629 4.640 -0.002 0.000 0.205 110 D C 0.139 176.126 176.300 -0.522 0.000 0.964 110 D CA 1.514 55.378 54.000 -0.226 0.000 0.847 110 D CB 0.353 41.079 40.800 -0.123 0.000 0.988 110 D HN 0.569 nan 8.370 nan 0.000 0.480 111 H N -1.772 117.293 119.070 -0.008 0.000 3.012 111 H HA 0.454 5.009 4.556 -0.002 0.000 0.367 111 H C -0.994 174.303 175.328 -0.052 0.000 1.211 111 H CA -0.786 55.222 56.048 -0.066 0.000 1.139 111 H CB 2.056 31.814 29.762 -0.007 0.000 1.838 111 H HN -0.333 nan 8.280 nan 0.000 0.550 112 V N 3.186 123.112 119.914 0.020 0.000 2.394 112 V HA 0.244 4.363 4.120 -0.002 0.000 0.282 112 V C -0.308 175.892 176.094 0.176 0.000 1.031 112 V CA -0.613 61.729 62.300 0.071 0.000 0.881 112 V CB 1.030 32.837 31.823 -0.026 0.000 0.982 112 V HN 0.505 nan 8.190 nan 0.000 0.451 113 I N 4.780 125.441 120.570 0.151 0.000 2.321 113 I HA 0.420 4.589 4.170 -0.002 0.000 0.291 113 I C 0.125 176.300 176.117 0.097 0.000 0.998 113 I CA -0.384 60.970 61.300 0.091 0.000 1.227 113 I CB 1.357 39.342 38.000 -0.025 0.000 1.368 113 I HN 0.656 nan 8.210 nan 0.000 0.466 114 Q N 5.738 125.615 119.800 0.130 0.000 2.372 114 Q HA 0.392 4.731 4.340 -0.002 0.000 0.259 114 Q C -0.430 175.596 176.000 0.043 0.000 0.993 114 Q CA -0.874 54.992 55.803 0.105 0.000 0.854 114 Q CB 2.082 30.919 28.738 0.165 0.000 1.231 114 Q HN 0.351 nan 8.270 nan 0.000 0.462 115 R N 1.495 121.999 120.500 0.007 0.000 2.500 115 R HA 0.108 4.447 4.340 -0.002 0.000 0.275 115 R C 0.354 176.651 176.300 -0.006 0.000 1.051 115 R CA -0.427 55.656 56.100 -0.028 0.000 1.088 115 R CB 0.547 30.820 30.300 -0.045 0.000 1.063 115 R HN 0.608 nan 8.270 nan 0.000 0.511 116 D N 0.886 121.276 120.400 -0.016 0.000 2.263 116 D HA -0.143 4.496 4.640 -0.002 0.000 0.208 116 D C 0.794 177.093 176.300 -0.003 0.000 0.971 116 D CA 1.271 55.268 54.000 -0.006 0.000 0.867 116 D CB 0.063 40.855 40.800 -0.012 0.000 0.929 116 D HN 0.542 nan 8.370 nan 0.000 0.492 117 D N -1.432 118.965 120.400 -0.006 0.000 2.328 117 D HA 0.142 4.781 4.640 -0.002 0.000 0.221 117 D C 1.514 177.818 176.300 0.007 0.000 1.072 117 D CA 0.619 54.619 54.000 -0.001 0.000 0.850 117 D CB 0.069 40.867 40.800 -0.004 0.000 0.922 117 D HN 0.171 nan 8.370 nan 0.000 0.516 118 G N 0.204 109.011 108.800 0.012 0.000 2.213 118 G HA2 -0.307 3.653 3.960 -0.002 0.000 0.236 118 G HA3 -0.307 3.653 3.960 -0.002 0.000 0.236 118 G C 0.327 175.243 174.900 0.027 0.000 0.991 118 G CA -0.217 44.895 45.100 0.019 0.000 0.629 118 G HN 0.448 nan 8.290 nan 0.000 0.517 119 R N 0.131 120.647 120.500 0.025 0.000 2.590 119 R HA 0.563 4.902 4.340 -0.002 0.000 0.274 119 R C 0.202 176.532 176.300 0.051 0.000 1.061 119 R CA 0.305 56.429 56.100 0.040 0.000 1.081 119 R CB 0.554 30.875 30.300 0.036 0.000 0.984 119 R HN 0.344 nan 8.270 nan 0.000 0.448 120 I N 2.099 122.714 120.570 0.075 0.000 2.389 120 I HA 0.218 4.387 4.170 -0.002 0.000 0.288 120 I C -0.213 175.983 176.117 0.133 0.000 0.999 120 I CA -0.361 60.999 61.300 0.099 0.000 1.129 120 I CB 1.755 39.819 38.000 0.106 0.000 1.288 120 I HN 0.468 nan 8.210 nan 0.000 0.444 121 E N 6.830 127.124 120.200 0.156 0.000 2.187 121 E HA 0.528 4.877 4.350 -0.002 0.000 0.268 121 E C -1.116 175.621 176.600 0.228 0.000 0.896 121 E CA -0.791 55.743 56.400 0.223 0.000 0.766 121 E CB 2.597 32.502 29.700 0.341 0.000 1.142 121 E HN 0.441 nan 8.360 nan 0.000 0.408 122 L N 3.269 124.618 121.223 0.210 0.000 2.326 122 L HA 0.377 4.716 4.340 -0.002 0.000 0.278 122 L C -0.478 176.504 176.870 0.187 0.000 1.092 122 L CA -0.760 54.197 54.840 0.195 0.000 0.810 122 L CB 0.420 42.594 42.059 0.192 0.000 1.153 122 L HN 0.312 nan 8.230 nan 0.000 0.439 123 L N 2.560 123.914 121.223 0.217 0.000 2.356 123 L HA 0.493 4.832 4.340 -0.002 0.000 0.277 123 L C -0.377 176.606 176.870 0.189 0.000 0.996 123 L CA 0.225 55.204 54.840 0.231 0.000 0.822 123 L CB 1.964 44.252 42.059 0.381 0.000 1.256 123 L HN 0.502 nan 8.230 nan 0.000 0.413 124 S N 5.167 120.943 115.700 0.127 0.000 2.594 124 S HA 0.622 5.091 4.470 -0.002 0.000 0.322 124 S C -1.032 173.634 174.600 0.110 0.000 1.085 124 S CA -0.522 57.776 58.200 0.163 0.000 1.116 124 S CB 0.405 63.780 63.200 0.291 0.000 0.979 124 S HN 0.637 nan 8.310 nan 0.000 0.465 125 L N 5.662 126.947 121.223 0.104 0.000 2.309 125 L HA 0.731 5.070 4.340 -0.002 0.000 0.282 125 L C -0.862 176.010 176.870 0.003 0.000 1.036 125 L CA 0.039 54.889 54.840 0.017 0.000 0.806 125 L CB 0.953 43.059 42.059 0.079 0.000 1.220 125 L HN 0.460 nan 8.230 nan 0.000 0.429 126 K N 3.347 123.682 120.400 -0.109 0.000 2.435 126 K HA 0.581 4.900 4.320 -0.002 0.000 0.251 126 K C 0.323 176.633 176.600 -0.484 0.000 0.954 126 K CA -0.109 56.088 56.287 -0.150 0.000 0.820 126 K CB 1.840 34.318 32.500 -0.038 0.000 1.292 126 K HN 0.627 nan 8.250 nan 0.000 0.436 127 A N 1.195 123.645 122.820 -0.617 0.000 1.855 127 A HA 0.139 4.458 4.320 -0.002 0.000 0.215 127 A C 0.919 177.727 177.584 -1.294 0.000 1.191 127 A CA 2.084 53.294 52.037 -1.378 0.000 0.613 127 A CB -0.251 18.411 19.000 -0.564 0.000 0.829 127 A HN 0.732 nan 8.150 nan 0.000 0.442 128 G N -2.296 105.995 108.800 -0.848 0.000 2.619 128 G HA2 0.409 4.368 3.960 -0.002 0.000 0.305 128 G HA3 0.409 4.368 3.960 -0.002 0.000 0.305 128 G C 0.264 174.895 174.900 -0.449 0.000 1.330 128 G CA 0.122 44.634 45.100 -0.979 0.000 0.789 128 G HN 0.266 nan 8.290 nan 0.000 0.487 129 K N -1.478 118.651 120.400 -0.452 0.000 2.211 129 K HA -0.019 4.300 4.320 -0.002 0.000 0.203 129 K C 1.425 177.920 176.600 -0.175 0.000 1.050 129 K CA 1.187 57.254 56.287 -0.366 0.000 0.945 129 K CB 0.054 32.221 32.500 -0.556 0.000 0.732 129 K HN 0.497 nan 8.250 nan 0.000 0.451 130 W N 1.734 123.038 121.300 0.007 0.000 3.197 130 W HA 0.102 4.761 4.660 -0.001 0.000 0.274 130 W C 1.531 178.054 176.519 0.007 0.000 1.297 130 W CA 0.117 57.475 57.345 0.023 0.000 1.662 130 W CB 0.371 29.847 29.460 0.027 0.000 1.106 130 W HN 0.026 nan 8.180 nan 0.000 0.663 131 T N 1.333 116.008 114.554 0.201 0.000 2.788 131 T HA -0.122 4.227 4.350 -0.002 0.000 0.268 131 T C 0.912 175.644 174.700 0.052 0.000 1.044 131 T CA 0.997 63.160 62.100 0.105 0.000 1.139 131 T CB -0.388 68.498 68.868 0.030 0.000 0.867 131 T HN 0.074 nan 8.240 nan 0.000 0.454 132 I N 0.206 120.776 120.570 -0.001 0.000 2.525 132 I HA 0.649 4.818 4.170 -0.002 0.000 0.301 132 I C -0.089 175.993 176.117 -0.057 0.000 0.992 132 I CA -1.258 59.986 61.300 -0.094 0.000 1.162 132 I CB 1.413 39.249 38.000 -0.274 0.000 1.332 132 I HN -0.064 nan 8.210 nan 0.000 0.458 133 Q N 4.746 124.505 119.800 -0.070 0.000 2.962 133 Q HA 0.309 4.648 4.340 -0.002 0.000 0.282 133 Q C 0.314 176.244 176.000 -0.116 0.000 1.058 133 Q CA -0.686 55.084 55.803 -0.056 0.000 0.854 133 Q CB 0.947 29.671 28.738 -0.024 0.000 1.441 133 Q HN 0.808 nan 8.270 nan 0.000 0.497 134 L N 0.979 122.130 121.223 -0.119 0.000 2.012 134 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 134 L C 1.996 178.749 176.870 -0.194 0.000 1.073 134 L CA 2.974 57.703 54.840 -0.186 0.000 0.748 134 L CB -1.040 40.877 42.059 -0.238 0.000 0.891 134 L HN 0.824 nan 8.230 nan 0.000 0.431 135 T N -0.163 114.299 114.554 -0.153 0.000 2.665 135 T HA -0.271 4.078 4.350 -0.002 0.000 0.268 135 T C 1.871 176.489 174.700 -0.136 0.000 1.035 135 T CA 2.394 64.414 62.100 -0.133 0.000 1.151 135 T CB -0.304 68.507 68.868 -0.095 0.000 0.862 135 T HN 0.346 nan 8.240 nan 0.000 0.438 136 M N 0.756 120.276 119.600 -0.133 0.000 2.132 136 M HA 0.012 4.492 4.480 -0.002 0.000 0.263 136 M C 2.820 179.003 176.300 -0.193 0.000 1.065 136 M CA 1.440 56.653 55.300 -0.145 0.000 1.122 136 M CB -0.437 32.087 32.600 -0.127 0.000 1.365 136 M HN 0.295 nan 8.290 nan 0.000 0.411 137 A N -0.074 122.618 122.820 -0.212 0.000 1.908 137 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 137 A C 2.252 179.707 177.584 -0.214 0.000 1.181 137 A CA 1.739 53.633 52.037 -0.238 0.000 0.627 137 A CB -1.029 17.828 19.000 -0.238 0.000 0.818 137 A HN 0.299 nan 8.150 nan 0.000 0.445 138 V N -0.243 119.558 119.914 -0.189 0.000 2.307 138 V HA -0.269 3.850 4.120 -0.002 0.000 0.245 138 V C 2.742 178.735 176.094 -0.169 0.000 1.045 138 V CA 2.342 64.548 62.300 -0.157 0.000 1.024 138 V CB -0.744 30.994 31.823 -0.142 0.000 0.651 138 V HN 0.710 nan 8.190 nan 0.000 0.449 139 Q N 0.172 119.867 119.800 -0.175 0.000 2.084 139 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 139 Q C 1.998 177.830 176.000 -0.279 0.000 0.978 139 Q CA 1.856 57.552 55.803 -0.179 0.000 0.844 139 Q CB -0.535 28.118 28.738 -0.142 0.000 0.898 139 Q HN 0.621 nan 8.270 nan 0.000 0.426 140 L N 0.676 121.670 121.223 -0.381 0.000 2.012 140 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 140 L C 2.531 178.880 176.870 -0.869 0.000 1.073 140 L CA 1.662 56.055 54.840 -0.744 0.000 0.748 140 L CB -0.846 40.798 42.059 -0.692 0.000 0.891 140 L HN 0.445 nan 8.230 nan 0.000 0.431 141 N N 0.501 118.951 118.700 -0.416 0.000 2.094 141 N HA -0.276 4.463 4.740 -0.002 0.000 0.191 141 N C 1.965 177.414 175.510 -0.102 0.000 1.023 141 N CA 1.634 54.576 53.050 -0.180 0.000 0.857 141 N CB 0.008 38.433 38.487 -0.102 0.000 1.013 141 N HN 0.303 nan 8.380 nan 0.000 0.426 142 K N 0.501 120.822 120.400 -0.133 0.000 2.026 142 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 142 K C 2.000 178.586 176.600 -0.024 0.000 1.048 142 K CA 1.256 57.508 56.287 -0.058 0.000 0.929 142 K CB -0.183 32.272 32.500 -0.075 0.000 0.713 142 K HN 0.221 nan 8.250 nan 0.000 0.439 143 A N 0.798 123.540 122.820 -0.131 0.000 1.873 143 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 143 A C 2.058 179.693 177.584 0.085 0.000 1.186 143 A CA 1.238 53.226 52.037 -0.081 0.000 0.616 143 A CB -0.879 18.024 19.000 -0.162 0.000 0.823 143 A HN 0.373 nan 8.150 nan 0.000 0.442 144 F N -1.255 118.696 119.950 0.002 0.000 2.134 144 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 144 F C 2.587 178.410 175.800 0.037 0.000 1.097 144 F CA 1.178 59.188 58.000 0.018 0.000 1.264 144 F CB -0.438 38.577 39.000 0.025 0.000 1.001 144 F HN 0.442 nan 8.300 nan 0.000 0.479 145 H N 0.795 119.956 119.070 0.153 0.000 2.387 145 H HA -0.166 4.389 4.556 -0.002 0.000 0.299 145 H C 2.065 177.416 175.328 0.040 0.000 1.090 145 H CA 1.785 57.877 56.048 0.072 0.000 1.332 145 H CB -0.148 29.632 29.762 0.029 0.000 1.386 145 H HN 0.354 nan 8.280 nan 0.000 0.516 146 E N 0.231 120.443 120.200 0.020 0.000 2.077 146 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 146 E C 2.541 179.115 176.600 -0.042 0.000 0.989 146 E CA 0.997 57.368 56.400 -0.047 0.000 0.800 146 E CB 0.084 29.790 29.700 0.009 0.000 0.746 146 E HN 0.503 nan 8.360 nan 0.000 0.452 147 I N 0.773 121.354 120.570 0.017 0.000 2.127 147 I HA -0.317 3.852 4.170 -0.002 0.000 0.241 147 I C 2.382 178.554 176.117 0.092 0.000 1.075 147 I CA 1.108 62.469 61.300 0.102 0.000 1.334 147 I CB -0.243 37.797 38.000 0.066 0.000 1.040 147 I HN 0.147 nan 8.210 nan 0.000 0.405 148 I N 0.681 121.264 120.570 0.022 0.000 2.208 148 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 148 I C 2.153 178.216 176.117 -0.089 0.000 1.097 148 I CA 1.502 62.794 61.300 -0.012 0.000 1.363 148 I CB -0.426 37.562 38.000 -0.021 0.000 1.051 148 I HN 0.345 nan 8.210 nan 0.000 0.413 149 N N 0.295 118.870 118.700 -0.209 0.000 2.368 149 N HA -0.020 4.719 4.740 -0.002 0.000 0.176 149 N C 1.241 176.616 175.510 -0.225 0.000 1.021 149 N CA 0.952 53.860 53.050 -0.236 0.000 0.888 149 N CB -0.095 38.167 38.487 -0.376 0.000 0.995 149 N HN 0.504 nan 8.380 nan 0.000 0.437 150 N N -0.756 117.767 118.700 -0.294 0.000 2.388 150 N HA 0.044 4.783 4.740 -0.002 0.000 0.176 150 N C -0.321 174.707 175.510 -0.803 0.000 1.062 150 N CA 0.266 52.987 53.050 -0.549 0.000 0.895 150 N CB 0.439 38.519 38.487 -0.679 0.000 1.018 150 N HN 0.161 nan 8.380 nan 0.000 0.456 151 Y N 0.055 120.369 120.300 0.023 0.000 2.473 151 Y HA 0.317 4.866 4.550 -0.001 0.000 0.345 151 Y C -1.909 174.033 175.900 0.070 0.000 0.932 151 Y CA -1.661 56.486 58.100 0.079 0.000 1.124 151 Y CB 0.900 39.488 38.460 0.212 0.000 1.162 151 Y HN 0.033 nan 8.280 nan 0.000 0.629 152 P HA -0.131 nan 4.420 nan 0.000 0.220 152 P C 1.610 178.965 177.300 0.093 0.000 1.148 152 P CA 1.516 64.660 63.100 0.074 0.000 0.803 152 P CB 0.298 32.011 31.700 0.021 0.000 0.782 153 G N 0.546 109.403 108.800 0.095 0.000 2.650 153 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.214 153 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.214 153 G C 1.534 176.484 174.900 0.083 0.000 1.136 153 G CA 0.614 45.760 45.100 0.077 0.000 0.789 153 G HN 0.338 nan 8.290 nan 0.000 0.536 154 V N -2.822 117.164 119.914 0.120 0.000 2.809 154 V HA 0.577 4.697 4.120 -0.002 0.000 0.256 154 V C 0.881 177.067 176.094 0.154 0.000 1.080 154 V CA 0.847 63.203 62.300 0.093 0.000 1.102 154 V CB -0.759 31.105 31.823 0.068 0.000 0.705 154 V HN 0.639 nan 8.190 nan 0.000 0.475 155 A N -0.846 122.066 122.820 0.155 0.000 2.566 155 A HA 0.514 4.834 4.320 -0.002 0.000 0.290 155 A C -0.014 177.644 177.584 0.123 0.000 1.071 155 A CA 0.154 52.283 52.037 0.154 0.000 0.658 155 A CB 0.444 19.564 19.000 0.200 0.000 1.285 155 A HN 0.038 nan 8.150 nan 0.000 0.427 156 D N 0.500 120.968 120.400 0.113 0.000 2.213 156 D HA 0.041 4.680 4.640 -0.002 0.000 0.205 156 D C 0.117 176.476 176.300 0.099 0.000 0.961 156 D CA 1.517 55.574 54.000 0.095 0.000 0.853 156 D CB 0.225 41.076 40.800 0.085 0.000 0.967 156 D HN 0.670 nan 8.370 nan 0.000 0.496 157 N N -0.252 118.518 118.700 0.117 0.000 3.227 157 N HA 0.213 4.952 4.740 -0.002 0.000 0.241 157 N C -1.543 174.025 175.510 0.097 0.000 1.480 157 N CA -0.548 52.567 53.050 0.108 0.000 0.886 157 N CB 1.319 39.879 38.487 0.122 0.000 1.406 157 N HN -0.189 nan 8.380 nan 0.000 0.514 158 I N 0.794 121.380 120.570 0.026 0.000 2.406 158 I HA 0.413 4.582 4.170 -0.002 0.000 0.290 158 I C -0.566 175.485 176.117 -0.109 0.000 0.999 158 I CA -1.097 60.146 61.300 -0.095 0.000 1.124 158 I CB 2.084 39.877 38.000 -0.346 0.000 1.289 158 I HN 0.220 nan 8.210 nan 0.000 0.441 159 V N 6.820 126.669 119.914 -0.108 0.000 2.513 159 V HA 0.373 4.492 4.120 -0.002 0.000 0.299 159 V C -0.064 175.912 176.094 -0.197 0.000 1.035 159 V CA -0.755 61.424 62.300 -0.202 0.000 0.889 159 V CB 2.282 33.864 31.823 -0.401 0.000 0.988 159 V HN 0.379 nan 8.190 nan 0.000 0.440 160 V N 3.900 123.706 119.914 -0.179 0.000 2.383 160 V HA 0.635 4.754 4.120 -0.002 0.000 0.275 160 V C 0.777 176.789 176.094 -0.136 0.000 1.036 160 V CA -0.159 62.097 62.300 -0.073 0.000 0.889 160 V CB 1.434 33.294 31.823 0.062 0.000 0.985 160 V HN 0.984 nan 8.190 nan 0.000 0.459 161 G N 3.713 112.421 108.800 -0.154 0.000 2.367 161 G HA2 0.582 4.541 3.960 -0.002 0.000 0.314 161 G HA3 0.582 4.541 3.960 -0.002 0.000 0.314 161 G C -1.011 173.591 174.900 -0.497 0.000 1.130 161 G CA -0.385 44.520 45.100 -0.325 0.000 0.864 161 G HN 0.548 nan 8.290 nan 0.000 0.486 162 V N 3.535 123.103 119.914 -0.577 0.000 2.409 162 V HA 0.198 4.317 4.120 -0.002 0.000 0.290 162 V C 0.510 176.255 176.094 -0.580 0.000 1.017 162 V CA -0.649 61.299 62.300 -0.586 0.000 0.841 162 V CB 0.860 32.333 31.823 -0.584 0.000 1.003 162 V HN 0.804 nan 8.190 nan 0.000 0.426 163 F N 3.967 123.581 119.950 -0.560 0.000 2.456 163 F HA 0.271 4.797 4.527 -0.002 0.000 0.298 163 F C 0.516 176.495 175.800 0.299 0.000 1.104 163 F CA -0.236 57.589 58.000 -0.292 0.000 1.435 163 F CB -0.662 38.238 39.000 -0.167 0.000 1.078 163 F HN 0.448 nan 8.300 nan 0.000 0.546 164 Y N -0.884 119.501 120.300 0.141 0.000 2.576 164 Y HA 0.795 5.345 4.550 -0.002 0.000 0.346 164 Y C 0.165 176.062 175.900 -0.005 0.000 1.018 164 Y CA -1.465 56.736 58.100 0.168 0.000 1.050 164 Y CB 1.345 39.926 38.460 0.202 0.000 1.280 164 Y HN 0.400 nan 8.280 nan 0.000 0.474 165 G N 1.748 110.689 108.800 0.235 0.000 2.587 165 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.212 165 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.212 165 G C -1.588 173.319 174.900 0.011 0.000 1.327 165 G CA -0.398 44.746 45.100 0.074 0.000 0.898 165 G HN 1.550 nan 8.290 nan 0.000 0.551 166 N N -1.779 116.891 118.700 -0.049 0.000 2.571 166 N HA 0.571 5.310 4.740 -0.002 0.000 0.273 166 N C 0.952 176.413 175.510 -0.082 0.000 1.340 166 N CA 0.077 53.110 53.050 -0.029 0.000 0.789 166 N CB 1.738 40.240 38.487 0.026 0.000 1.514 166 N HN 0.833 nan 8.380 nan 0.000 0.499 167 S N -0.523 115.153 115.700 -0.041 0.000 2.359 167 S HA -0.279 4.190 4.470 -0.002 0.000 0.224 167 S C 1.548 176.139 174.600 -0.015 0.000 1.035 167 S CA 1.439 59.601 58.200 -0.062 0.000 1.018 167 S CB -0.920 62.268 63.200 -0.021 0.000 0.876 167 S HN 0.666 nan 8.310 nan 0.000 0.448 168 H N -0.717 118.302 119.070 -0.084 0.000 2.423 168 H HA 0.013 4.568 4.556 -0.001 0.000 0.297 168 H C 2.001 177.272 175.328 -0.095 0.000 1.075 168 H CA 0.932 56.937 56.048 -0.072 0.000 1.342 168 H CB -0.448 29.288 29.762 -0.044 0.000 1.395 168 H HN 0.531 nan 8.280 nan 0.000 0.530 169 G N 0.811 109.530 108.800 -0.135 0.000 2.650 169 G HA2 0.031 3.990 3.960 -0.002 0.000 0.214 169 G HA3 0.031 3.990 3.960 -0.002 0.000 0.214 169 G C 0.586 175.327 174.900 -0.265 0.000 1.136 169 G CA -0.275 44.683 45.100 -0.238 0.000 0.789 169 G HN 0.158 nan 8.290 nan 0.000 0.536 170 L N 1.871 122.949 121.223 -0.241 0.000 2.483 170 L HA 0.226 4.566 4.340 -0.002 0.000 0.276 170 L C 1.438 178.216 176.870 -0.154 0.000 1.213 170 L CA -0.385 54.288 54.840 -0.277 0.000 0.843 170 L CB 0.364 42.198 42.059 -0.375 0.000 1.107 170 L HN 0.132 nan 8.230 nan 0.000 0.487 171 T N -2.701 111.800 114.554 -0.088 0.000 2.788 171 T HA 0.033 4.382 4.350 -0.002 0.000 0.280 171 T C 1.015 175.741 174.700 0.044 0.000 0.984 171 T CA -0.331 61.735 62.100 -0.057 0.000 0.972 171 T CB 0.854 69.672 68.868 -0.084 0.000 1.039 171 T HN 0.779 nan 8.240 nan 0.000 0.530 172 D N 0.038 120.446 120.400 0.013 0.000 2.311 172 D HA -0.140 4.499 4.640 -0.002 0.000 0.212 172 D C 1.322 177.618 176.300 -0.006 0.000 0.972 172 D CA 0.662 54.672 54.000 0.016 0.000 0.887 172 D CB -0.074 40.734 40.800 0.014 0.000 0.915 172 D HN 0.372 nan 8.370 nan 0.000 0.497 173 K N 0.377 120.748 120.400 -0.048 0.000 2.147 173 K HA -0.144 4.175 4.320 -0.002 0.000 0.205 173 K C 1.856 178.288 176.600 -0.280 0.000 1.049 173 K CA 0.690 56.865 56.287 -0.186 0.000 0.936 173 K CB -0.918 31.418 32.500 -0.272 0.000 0.722 173 K HN 0.413 nan 8.250 nan 0.000 0.446 174 Y N 0.673 120.924 120.300 -0.081 0.000 2.571 174 Y HA -0.009 4.540 4.550 -0.002 0.000 0.294 174 Y C 2.247 178.101 175.900 -0.076 0.000 1.141 174 Y CA 0.639 58.687 58.100 -0.086 0.000 1.308 174 Y CB 0.035 38.425 38.460 -0.116 0.000 1.002 174 Y HN 0.031 nan 8.280 nan 0.000 0.551 175 R N -0.764 119.757 120.500 0.035 0.000 2.090 175 R HA -0.007 4.332 4.340 -0.002 0.000 0.219 175 R C 1.898 178.186 176.300 -0.020 0.000 1.100 175 R CA 0.620 56.721 56.100 0.001 0.000 0.991 175 R CB -0.118 30.183 30.300 0.002 0.000 0.893 175 R HN 0.192 nan 8.270 nan 0.000 0.443 176 I N 2.493 123.043 120.570 -0.034 0.000 2.264 176 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 176 I C 2.373 178.457 176.117 -0.056 0.000 1.111 176 I CA 1.443 62.720 61.300 -0.039 0.000 1.382 176 I CB -1.002 36.961 38.000 -0.062 0.000 1.060 176 I HN 0.283 nan 8.210 nan 0.000 0.418 177 L N -0.081 121.095 121.223 -0.078 0.000 2.291 177 L HA -0.083 4.256 4.340 -0.002 0.000 0.214 177 L C 2.120 179.007 176.870 0.028 0.000 1.120 177 L CA 1.337 56.139 54.840 -0.064 0.000 0.799 177 L CB -0.734 41.270 42.059 -0.091 0.000 0.925 177 L HN 0.193 nan 8.230 nan 0.000 0.446 178 R N 0.933 121.440 120.500 0.013 0.000 2.323 178 R HA 0.125 4.464 4.340 -0.002 0.000 0.198 178 R C 1.301 177.599 176.300 -0.004 0.000 0.988 178 R CA 0.658 56.760 56.100 0.003 0.000 1.041 178 R CB -0.038 30.227 30.300 -0.058 0.000 0.926 178 R HN 0.702 nan 8.270 nan 0.000 0.476 179 G N 1.511 110.306 108.800 -0.009 0.000 2.157 179 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 179 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 179 G C 0.180 175.069 174.900 -0.019 0.000 0.979 179 G CA -0.272 44.818 45.100 -0.017 0.000 0.650 179 G HN 0.268 nan 8.290 nan 0.000 0.529 180 I N 1.291 121.850 120.570 -0.018 0.000 2.337 180 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 180 I C 0.217 176.331 176.117 -0.005 0.000 1.046 180 I CA -0.517 60.773 61.300 -0.016 0.000 1.324 180 I CB 1.184 39.172 38.000 -0.020 0.000 1.409 180 I HN 0.101 nan 8.210 nan 0.000 0.494 181 N N 4.340 123.035 118.700 -0.008 0.000 2.707 181 N HA 0.112 4.851 4.740 -0.002 0.000 0.249 181 N C 0.529 176.024 175.510 -0.025 0.000 1.299 181 N CA -0.409 52.640 53.050 -0.000 0.000 0.769 181 N CB 0.886 39.373 38.487 -0.001 0.000 1.236 181 N HN 0.603 nan 8.380 nan 0.000 0.524 182 T N -1.975 112.569 114.554 -0.016 0.000 3.067 182 T HA 0.242 4.591 4.350 -0.002 0.000 0.257 182 T C 1.119 175.799 174.700 -0.032 0.000 1.105 182 T CA 0.664 62.751 62.100 -0.023 0.000 1.104 182 T CB 0.291 69.153 68.868 -0.012 0.000 0.925 182 T HN 0.248 nan 8.240 nan 0.000 0.498 183 G N 1.434 110.212 108.800 -0.037 0.000 3.329 183 G HA2 0.615 4.574 3.960 -0.002 0.000 0.180 183 G HA3 0.615 4.574 3.960 -0.002 0.000 0.180 183 G C 0.134 174.962 174.900 -0.120 0.000 1.640 183 G CA -0.393 44.677 45.100 -0.049 0.000 1.018 183 G HN 0.628 nan 8.290 nan 0.000 0.581 184 A N -0.234 122.487 122.820 -0.164 0.000 2.445 184 A HA 0.330 4.649 4.320 -0.002 0.000 0.242 184 A C 0.640 177.875 177.584 -0.582 0.000 1.075 184 A CA -0.319 51.552 52.037 -0.276 0.000 0.777 184 A CB -0.182 18.701 19.000 -0.196 0.000 1.013 184 A HN 0.643 nan 8.150 nan 0.000 0.493 185 N N 0.804 119.259 118.700 -0.409 0.000 2.468 185 N HA 0.001 4.740 4.740 -0.002 0.000 0.265 185 N C -0.234 174.992 175.510 -0.473 0.000 1.199 185 N CA -0.118 52.715 53.050 -0.362 0.000 0.928 185 N CB 0.171 38.557 38.487 -0.168 0.000 1.059 185 N HN 0.714 nan 8.380 nan 0.000 0.467 186 H N 2.766 121.810 119.070 -0.043 0.000 3.233 186 H HA 0.158 4.713 4.556 -0.001 0.000 0.263 186 H C -0.276 175.017 175.328 -0.057 0.000 1.168 186 H CA -0.226 55.793 56.048 -0.049 0.000 1.159 186 H CB 0.090 29.820 29.762 -0.053 0.000 1.593 186 H HN 0.745 nan 8.280 nan 0.000 0.580 187 N N 0.984 119.692 118.700 0.013 0.000 2.746 187 N HA -0.137 4.602 4.740 -0.002 0.000 0.250 187 N C -0.214 175.274 175.510 -0.036 0.000 1.055 187 N CA 0.369 53.406 53.050 -0.022 0.000 0.699 187 N CB -0.908 37.565 38.487 -0.023 0.000 0.919 187 N HN 0.139 nan 8.380 nan 0.000 0.548 188 V N -2.077 117.817 119.914 -0.034 0.000 2.975 188 V HA 0.794 4.913 4.120 -0.002 0.000 0.318 188 V C 0.543 176.584 176.094 -0.088 0.000 1.077 188 V CA -0.832 61.431 62.300 -0.061 0.000 1.000 188 V CB 2.247 34.050 31.823 -0.034 0.000 1.066 188 V HN 0.143 nan 8.190 nan 0.000 0.452 189 I N 1.192 121.688 120.570 -0.123 0.000 2.509 189 I HA 0.376 4.545 4.170 -0.002 0.000 0.293 189 I C -0.680 175.406 176.117 -0.052 0.000 1.020 189 I CA -0.519 60.698 61.300 -0.139 0.000 1.088 189 I CB 1.879 39.666 38.000 -0.356 0.000 1.267 189 I HN 0.721 nan 8.210 nan 0.000 0.430 190 D N 6.963 127.348 120.400 -0.025 0.000 2.412 190 D HA 0.136 4.775 4.640 -0.002 0.000 0.257 190 D C 0.344 176.667 176.300 0.038 0.000 1.217 190 D CA 0.416 54.417 54.000 0.001 0.000 0.897 190 D CB 0.601 41.400 40.800 -0.003 0.000 1.132 190 D HN 0.493 nan 8.370 nan 0.000 0.493 191 I N 1.363 121.956 120.570 0.039 0.000 3.597 191 I HA 0.221 4.390 4.170 -0.002 0.000 0.323 191 I C 1.457 177.572 176.117 -0.003 0.000 1.535 191 I CA -0.715 60.621 61.300 0.060 0.000 1.028 191 I CB 0.246 38.319 38.000 0.123 0.000 1.354 191 I HN 0.196 nan 8.210 nan 0.000 0.544 192 R N -0.051 120.424 120.500 -0.041 0.000 2.189 192 R HA -0.075 4.265 4.340 -0.002 0.000 0.223 192 R C 0.589 176.786 176.300 -0.171 0.000 1.092 192 R CA 1.585 57.600 56.100 -0.142 0.000 0.989 192 R CB -0.492 29.739 30.300 -0.115 0.000 0.876 192 R HN 0.224 nan 8.270 nan 0.000 0.457 193 D N 0.652 121.048 120.400 -0.006 0.000 2.264 193 D HA -0.040 4.599 4.640 -0.002 0.000 0.208 193 D C 1.197 177.617 176.300 0.200 0.000 0.966 193 D CA 0.993 55.065 54.000 0.120 0.000 0.864 193 D CB 0.209 41.059 40.800 0.082 0.000 0.933 193 D HN 0.193 nan 8.370 nan 0.000 0.499 194 K N -0.377 120.078 120.400 0.092 0.000 2.373 194 K HA 0.197 4.516 4.320 -0.002 0.000 0.200 194 K C -0.422 176.216 176.600 0.063 0.000 1.054 194 K CA 0.107 56.455 56.287 0.102 0.000 1.065 194 K CB 2.221 34.758 32.500 0.061 0.000 0.886 194 K HN -0.049 nan 8.250 nan 0.000 0.546 195 V N 2.032 121.905 119.914 -0.068 0.000 2.444 195 V HA 0.284 4.403 4.120 -0.002 0.000 0.294 195 V C -1.116 174.723 176.094 -0.426 0.000 1.022 195 V CA -0.889 61.312 62.300 -0.165 0.000 0.850 195 V CB 1.376 33.115 31.823 -0.140 0.000 0.992 195 V HN 0.175 nan 8.190 nan 0.000 0.426 196 H N 1.903 120.852 119.070 -0.200 0.000 2.622 196 H HA 0.757 5.312 4.556 -0.002 0.000 0.363 196 H C -0.704 174.355 175.328 -0.448 0.000 1.151 196 H CA -0.630 55.223 56.048 -0.325 0.000 1.184 196 H CB 2.214 31.748 29.762 -0.380 0.000 1.643 196 H HN 0.443 nan 8.280 nan 0.000 0.531 197 V N 3.369 123.029 119.914 -0.422 0.000 2.417 197 V HA 0.328 4.447 4.120 -0.002 0.000 0.291 197 V C -0.955 174.798 176.094 -0.568 0.000 1.024 197 V CA -0.740 61.334 62.300 -0.377 0.000 0.861 197 V CB 0.547 32.252 31.823 -0.197 0.000 0.985 197 V HN 0.683 nan 8.190 nan 0.000 0.436 198 Y N 2.274 122.447 120.300 -0.212 0.000 2.425 198 Y HA 0.782 5.331 4.550 -0.002 0.000 0.344 198 Y C 0.273 176.098 175.900 -0.124 0.000 0.969 198 Y CA -0.706 57.299 58.100 -0.159 0.000 1.052 198 Y CB 2.312 40.651 38.460 -0.201 0.000 1.215 198 Y HN 0.740 nan 8.280 nan 0.000 0.451 199 A N 2.035 124.906 122.820 0.085 0.000 2.386 199 A HA 0.825 5.144 4.320 -0.002 0.000 0.311 199 A C 0.463 178.113 177.584 0.111 0.000 1.068 199 A CA -0.084 51.942 52.037 -0.018 0.000 0.743 199 A CB 0.831 19.744 19.000 -0.145 0.000 1.258 199 A HN 1.298 nan 8.150 nan 0.000 0.429 200 G N 1.499 110.390 108.800 0.151 0.000 2.583 200 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.292 200 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.292 200 G C 1.289 176.442 174.900 0.423 0.000 1.203 200 G CA 1.000 46.275 45.100 0.291 0.000 0.987 200 G HN 1.251 nan 8.290 nan 0.000 0.554 201 K N 0.846 121.421 120.400 0.293 0.000 2.089 201 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 201 K C 2.494 179.212 176.600 0.196 0.000 1.048 201 K CA 2.465 58.895 56.287 0.238 0.000 0.926 201 K CB -0.288 32.289 32.500 0.129 0.000 0.714 201 K HN 0.671 nan 8.250 nan 0.000 0.448 202 E N -0.221 120.075 120.200 0.161 0.000 2.106 202 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 202 E C 1.939 178.579 176.600 0.067 0.000 0.984 202 E CA 0.905 57.369 56.400 0.106 0.000 0.806 202 E CB -0.303 29.485 29.700 0.147 0.000 0.750 202 E HN 0.408 nan 8.360 nan 0.000 0.458 203 F N 0.390 120.341 119.950 0.001 0.000 2.102 203 F HA -0.124 4.402 4.527 -0.002 0.000 0.298 203 F C 1.585 177.300 175.800 -0.141 0.000 1.105 203 F CA 1.756 59.688 58.000 -0.114 0.000 1.239 203 F CB -0.648 38.186 39.000 -0.276 0.000 0.991 203 F HN 0.040 nan 8.300 nan 0.000 0.474 204 W N 0.064 121.210 121.300 -0.257 0.000 2.363 204 W HA -0.116 4.543 4.660 -0.002 0.000 0.296 204 W C 3.080 179.357 176.519 -0.403 0.000 1.212 204 W CA 1.465 58.548 57.345 -0.437 0.000 1.260 204 W CB -1.037 28.336 29.460 -0.146 0.000 1.131 204 W HN 0.053 nan 8.180 nan 0.000 0.530 205 S N -0.349 115.316 115.700 -0.058 0.000 2.348 205 S HA -0.265 4.204 4.470 -0.002 0.000 0.221 205 S C 1.545 176.032 174.600 -0.189 0.000 1.033 205 S CA 1.678 59.811 58.200 -0.111 0.000 1.010 205 S CB -0.858 62.305 63.200 -0.062 0.000 0.891 205 S HN 0.437 nan 8.310 nan 0.000 0.442 206 W N 1.931 122.966 121.300 -0.441 0.000 2.318 206 W HA -0.185 4.474 4.660 -0.002 0.000 0.313 206 W C 1.848 178.088 176.519 -0.465 0.000 1.221 206 W CA 1.605 58.637 57.345 -0.522 0.000 1.266 206 W CB -0.777 28.199 29.460 -0.806 0.000 1.150 206 W HN 0.367 nan 8.180 nan 0.000 0.496 207 L N 1.602 122.437 121.223 -0.646 0.000 2.013 207 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 207 L C 1.502 177.960 176.870 -0.688 0.000 1.073 207 L CA 2.442 56.700 54.840 -0.970 0.000 0.753 207 L CB -1.113 40.313 42.059 -1.055 0.000 0.890 207 L HN 0.261 nan 8.230 nan 0.000 0.432 208 N N -0.036 118.405 118.700 -0.433 0.000 2.671 208 N HA 0.001 4.740 4.740 -0.002 0.000 0.303 208 N C -0.524 174.904 175.510 -0.137 0.000 1.351 208 N CA 0.040 53.003 53.050 -0.145 0.000 0.991 208 N CB -0.298 38.240 38.487 0.085 0.000 1.307 208 N HN 0.388 nan 8.380 nan 0.000 0.512 209 N N 0.648 119.200 118.700 -0.247 0.000 2.721 209 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 209 N C 0.733 176.173 175.510 -0.116 0.000 1.072 209 N CA 1.241 54.183 53.050 -0.180 0.000 0.710 209 N CB -1.531 36.890 38.487 -0.110 0.000 0.993 209 N HN 0.713 nan 8.380 nan 0.000 0.547 210 G N -0.858 107.861 108.800 -0.135 0.000 2.157 210 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.248 210 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.248 210 G C -0.277 174.582 174.900 -0.068 0.000 0.979 210 G CA 0.203 45.250 45.100 -0.089 0.000 0.650 210 G HN 0.428 nan 8.290 nan 0.000 0.529 211 E N 0.653 120.809 120.200 -0.072 0.000 2.029 211 E HA 0.465 4.814 4.350 -0.002 0.000 0.276 211 E C 1.595 178.084 176.600 -0.185 0.000 1.163 211 E CA 0.438 56.782 56.400 -0.094 0.000 0.909 211 E CB 0.737 30.396 29.700 -0.068 0.000 1.046 211 E HN 0.534 nan 8.360 nan 0.000 0.406 212 A N 4.348 127.085 122.820 -0.138 0.000 1.986 212 A HA -0.205 4.115 4.320 -0.002 0.000 0.220 212 A C 1.552 179.016 177.584 -0.199 0.000 1.171 212 A CA 1.227 53.193 52.037 -0.120 0.000 0.640 212 A CB 0.013 18.977 19.000 -0.060 0.000 0.811 212 A HN 0.352 nan 8.150 nan 0.000 0.451 213 E N -0.396 119.566 120.200 -0.396 0.000 2.502 213 E HA -0.007 4.342 4.350 -0.002 0.000 0.194 213 E C 1.620 177.574 176.600 -1.077 0.000 1.062 213 E CA 0.676 56.735 56.400 -0.569 0.000 0.867 213 E CB -0.626 28.757 29.700 -0.529 0.000 0.888 213 E HN 0.598 nan 8.360 nan 0.000 0.510 214 T N 2.036 116.037 114.554 -0.922 0.000 2.699 214 T HA -0.263 4.086 4.350 -0.002 0.000 0.268 214 T C 1.927 176.375 174.700 -0.421 0.000 1.036 214 T CA 1.967 63.652 62.100 -0.692 0.000 1.147 214 T CB -0.141 68.622 68.868 -0.175 0.000 0.862 214 T HN 0.468 nan 8.240 nan 0.000 0.446 215 Q N 0.451 120.004 119.800 -0.412 0.000 2.135 215 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 215 Q C 1.969 177.675 176.000 -0.490 0.000 0.981 215 Q CA 1.738 57.173 55.803 -0.614 0.000 0.856 215 Q CB -0.578 27.883 28.738 -0.462 0.000 0.902 215 Q HN 0.605 nan 8.270 nan 0.000 0.425 216 H N -0.568 118.349 119.070 -0.255 0.000 2.389 216 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 216 H C 1.614 176.995 175.328 0.088 0.000 1.081 216 H CA 1.522 57.519 56.048 -0.084 0.000 1.345 216 H CB -0.169 29.566 29.762 -0.046 0.000 1.393 216 H HN 0.471 nan 8.280 nan 0.000 0.520 217 W N 1.007 122.324 121.300 0.027 0.000 2.358 217 W HA -0.112 4.547 4.660 -0.002 0.000 0.303 217 W C 2.516 178.999 176.519 -0.060 0.000 1.208 217 W CA 0.351 57.691 57.345 -0.007 0.000 1.274 217 W CB -1.319 28.145 29.460 0.007 0.000 1.138 217 W HN -0.068 nan 8.180 nan 0.000 0.515 218 V N 0.831 120.792 119.914 0.078 0.000 2.255 218 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 218 V C 2.304 178.368 176.094 -0.050 0.000 1.051 218 V CA 1.975 64.225 62.300 -0.084 0.000 1.018 218 V CB -1.466 30.085 31.823 -0.452 0.000 0.641 218 V HN 0.088 nan 8.190 nan 0.000 0.445 219 L N 0.302 121.476 121.223 -0.082 0.000 2.046 219 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 219 L C 2.412 179.302 176.870 0.034 0.000 1.077 219 L CA 2.341 57.163 54.840 -0.030 0.000 0.747 219 L CB -0.769 41.253 42.059 -0.061 0.000 0.896 219 L HN 0.469 nan 8.230 nan 0.000 0.432 220 E N -0.950 119.293 120.200 0.073 0.000 2.077 220 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 220 E C 2.123 178.756 176.600 0.054 0.000 0.989 220 E CA 1.148 57.595 56.400 0.077 0.000 0.800 220 E CB -0.511 29.254 29.700 0.108 0.000 0.746 220 E HN 0.610 nan 8.360 nan 0.000 0.452 221 G N 1.082 109.915 108.800 0.054 0.000 2.440 221 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 221 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 221 G C 1.570 176.506 174.900 0.060 0.000 1.154 221 G CA 1.071 46.197 45.100 0.043 0.000 0.767 221 G HN 0.260 nan 8.290 nan 0.000 0.552 222 I N 0.381 120.996 120.570 0.074 0.000 2.179 222 I HA -0.138 4.031 4.170 -0.002 0.000 0.242 222 I C 2.771 178.936 176.117 0.079 0.000 1.088 222 I CA 1.236 62.599 61.300 0.105 0.000 1.357 222 I CB -0.303 37.773 38.000 0.127 0.000 1.051 222 I HN 0.244 nan 8.210 nan 0.000 0.409 223 E N 0.660 120.892 120.200 0.055 0.000 2.049 223 E HA -0.274 4.075 4.350 -0.002 0.000 0.198 223 E C 2.377 178.999 176.600 0.036 0.000 1.007 223 E CA 1.430 57.854 56.400 0.039 0.000 0.809 223 E CB -0.123 29.597 29.700 0.034 0.000 0.749 223 E HN 0.423 nan 8.360 nan 0.000 0.450 224 R N 0.131 120.652 120.500 0.036 0.000 2.081 224 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 224 R C 2.396 178.715 176.300 0.032 0.000 1.131 224 R CA 1.058 57.174 56.100 0.027 0.000 0.960 224 R CB -0.315 29.997 30.300 0.020 0.000 0.856 224 R HN 0.123 nan 8.270 nan 0.000 0.436 225 A N 0.804 123.654 122.820 0.049 0.000 1.902 225 A HA -0.115 4.205 4.320 -0.002 0.000 0.217 225 A C 2.384 179.996 177.584 0.047 0.000 1.181 225 A CA 1.358 53.431 52.037 0.060 0.000 0.623 225 A CB -0.563 18.495 19.000 0.097 0.000 0.818 225 A HN 0.107 nan 8.150 nan 0.000 0.443 226 V N 0.300 120.243 119.914 0.048 0.000 2.255 226 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 226 V C 2.568 178.668 176.094 0.009 0.000 1.051 226 V CA 2.531 64.846 62.300 0.025 0.000 1.018 226 V CB -0.682 31.155 31.823 0.023 0.000 0.641 226 V HN 0.722 nan 8.190 nan 0.000 0.445 227 K N 0.216 120.623 120.400 0.012 0.000 2.032 227 K HA -0.288 4.032 4.320 -0.002 0.000 0.209 227 K C 2.219 178.822 176.600 0.004 0.000 1.048 227 K CA 2.241 58.531 56.287 0.006 0.000 0.927 227 K CB -0.207 32.297 32.500 0.008 0.000 0.712 227 K HN 0.567 nan 8.250 nan 0.000 0.441 228 E N -0.083 120.122 120.200 0.008 0.000 2.153 228 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 228 E C 1.641 178.242 176.600 0.002 0.000 0.988 228 E CA 1.163 57.567 56.400 0.006 0.000 0.811 228 E CB -0.145 29.561 29.700 0.011 0.000 0.746 228 E HN 0.430 nan 8.360 nan 0.000 0.466 229 A N 0.940 123.760 122.820 -0.000 0.000 1.972 229 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 229 A C 0.890 178.462 177.584 -0.020 0.000 1.169 229 A CA 1.247 53.276 52.037 -0.013 0.000 0.635 229 A CB -0.454 18.533 19.000 -0.022 0.000 0.810 229 A HN 0.503 nan 8.150 nan 0.000 0.446 230 D N -1.463 118.927 120.400 -0.017 0.000 2.812 230 D HA -0.160 4.479 4.640 -0.002 0.000 0.237 230 D C 0.378 176.663 176.300 -0.025 0.000 1.162 230 D CA 0.989 54.979 54.000 -0.018 0.000 0.740 230 D CB -1.363 39.430 40.800 -0.013 0.000 1.000 230 D HN 0.791 nan 8.370 nan 0.000 0.416 231 I N -2.346 118.204 120.570 -0.034 0.000 4.018 231 I HA 0.218 4.387 4.170 -0.002 0.000 0.337 231 I C 1.769 177.864 176.117 -0.037 0.000 1.327 231 I CA -0.555 60.719 61.300 -0.043 0.000 1.100 231 I CB 0.170 38.130 38.000 -0.065 0.000 1.025 231 I HN 0.002 nan 8.210 nan 0.000 0.396 232 K N 1.330 121.712 120.400 -0.029 0.000 2.155 232 K HA -0.078 4.241 4.320 -0.002 0.000 0.203 232 K C 1.825 178.414 176.600 -0.018 0.000 1.052 232 K CA 1.089 57.361 56.287 -0.025 0.000 0.948 232 K CB 0.267 32.755 32.500 -0.019 0.000 0.728 232 K HN 0.287 nan 8.250 nan 0.000 0.448 233 E N 0.899 121.090 120.200 -0.015 0.000 2.060 233 E HA -0.126 4.223 4.350 -0.002 0.000 0.189 233 E C 1.813 178.407 176.600 -0.011 0.000 0.974 233 E CA 1.124 57.518 56.400 -0.011 0.000 0.808 233 E CB 0.075 29.770 29.700 -0.008 0.000 0.768 233 E HN 0.411 nan 8.360 nan 0.000 0.453 234 K N 0.506 120.897 120.400 -0.015 0.000 2.148 234 K HA -0.031 4.288 4.320 -0.002 0.000 0.204 234 K C 1.668 178.260 176.600 -0.014 0.000 1.050 234 K CA 1.216 57.495 56.287 -0.013 0.000 0.942 234 K CB -0.146 32.344 32.500 -0.018 0.000 0.724 234 K HN -0.134 nan 8.250 nan 0.000 0.446 235 N N 1.487 120.173 118.700 -0.022 0.000 2.289 235 N HA -0.095 4.644 4.740 -0.002 0.000 0.184 235 N C 1.167 176.672 175.510 -0.008 0.000 1.016 235 N CA 1.148 54.184 53.050 -0.024 0.000 0.872 235 N CB -0.006 38.456 38.487 -0.041 0.000 0.973 235 N HN 0.351 nan 8.380 nan 0.000 0.433 236 K N 0.006 120.403 120.400 -0.004 0.000 2.032 236 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 236 K C 1.499 178.110 176.600 0.017 0.000 1.048 236 K CA 1.648 57.939 56.287 0.006 0.000 0.927 236 K CB -0.163 32.340 32.500 0.006 0.000 0.712 236 K HN 0.257 nan 8.250 nan 0.000 0.441 237 D N 0.772 121.182 120.400 0.016 0.000 2.137 237 D HA -0.085 4.554 4.640 -0.002 0.000 0.202 237 D C 1.857 178.179 176.300 0.037 0.000 0.970 237 D CA 0.689 54.704 54.000 0.025 0.000 0.837 237 D CB 0.038 40.848 40.800 0.018 0.000 0.981 237 D HN 0.050 nan 8.370 nan 0.000 0.475 238 L N 0.236 121.476 121.223 0.028 0.000 2.079 238 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 238 L C 2.535 179.452 176.870 0.077 0.000 1.081 238 L CA 0.806 55.671 54.840 0.042 0.000 0.752 238 L CB -0.390 41.677 42.059 0.013 0.000 0.896 238 L HN 0.207 nan 8.230 nan 0.000 0.433 239 I N -0.708 119.895 120.570 0.054 0.000 2.315 239 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 239 I C 2.607 178.802 176.117 0.130 0.000 1.117 239 I CA 1.073 62.418 61.300 0.075 0.000 1.404 239 I CB -0.225 37.790 38.000 0.024 0.000 1.071 239 I HN 0.313 nan 8.210 nan 0.000 0.419 240 E N 1.192 121.447 120.200 0.092 0.000 2.106 240 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 240 E C 2.076 178.741 176.600 0.108 0.000 0.984 240 E CA 1.049 57.502 56.400 0.089 0.000 0.806 240 E CB 0.178 29.913 29.700 0.059 0.000 0.750 240 E HN 0.441 nan 8.360 nan 0.000 0.458 241 K N -0.245 120.221 120.400 0.110 0.000 2.103 241 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 241 K C 2.012 178.699 176.600 0.145 0.000 1.052 241 K CA 0.771 57.121 56.287 0.105 0.000 0.945 241 K CB -0.229 32.316 32.500 0.076 0.000 0.722 241 K HN 0.093 nan 8.250 nan 0.000 0.443 242 F N 2.801 122.784 119.950 0.054 0.000 2.095 242 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 242 F C 2.466 178.340 175.800 0.123 0.000 1.104 242 F CA 1.630 59.679 58.000 0.083 0.000 1.232 242 F CB -0.030 39.004 39.000 0.057 0.000 0.987 242 F HN -0.138 nan 8.300 nan 0.000 0.475 243 K N 0.452 121.021 120.400 0.281 0.000 2.063 243 K HA -0.254 4.065 4.320 -0.002 0.000 0.208 243 K C 1.903 178.552 176.600 0.083 0.000 1.048 243 K CA 2.189 58.577 56.287 0.167 0.000 0.928 243 K CB -0.305 32.277 32.500 0.136 0.000 0.713 243 K HN 0.423 nan 8.250 nan 0.000 0.442 244 E N -0.910 119.340 120.200 0.083 0.000 2.072 244 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 244 E C 2.007 178.629 176.600 0.037 0.000 0.985 244 E CA 1.387 57.824 56.400 0.062 0.000 0.801 244 E CB -0.241 29.497 29.700 0.062 0.000 0.750 244 E HN 0.496 nan 8.360 nan 0.000 0.452 245 H N 0.550 119.573 119.070 -0.079 0.000 2.352 245 H HA -0.115 4.439 4.556 -0.003 0.000 0.299 245 H C 1.849 177.087 175.328 -0.149 0.000 1.097 245 H CA 1.839 57.803 56.048 -0.139 0.000 1.311 245 H CB -0.104 29.522 29.762 -0.227 0.000 1.377 245 H HN -0.039 nan 8.280 nan 0.000 0.504 246 V N 0.729 120.484 119.914 -0.266 0.000 2.358 246 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 246 V C 2.798 178.887 176.094 -0.008 0.000 1.047 246 V CA 1.555 63.730 62.300 -0.209 0.000 1.035 246 V CB -1.261 30.529 31.823 -0.055 0.000 0.658 246 V HN 0.709 nan 8.190 nan 0.000 0.452 247 A N -0.200 122.659 122.820 0.066 0.000 1.933 247 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 247 A C 2.260 179.948 177.584 0.172 0.000 1.175 247 A CA 1.755 53.930 52.037 0.230 0.000 0.628 247 A CB -0.455 18.661 19.000 0.194 0.000 0.814 247 A HN 0.531 nan 8.150 nan 0.000 0.444 248 K N 0.019 120.424 120.400 0.008 0.000 2.211 248 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 248 K C 1.776 178.286 176.600 -0.148 0.000 1.047 248 K CA 1.465 57.718 56.287 -0.057 0.000 0.935 248 K CB -0.153 32.292 32.500 -0.092 0.000 0.728 248 K HN 0.476 nan 8.250 nan 0.000 0.452 249 K N -0.480 119.755 120.400 -0.274 0.000 2.209 249 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 249 K C 1.213 177.444 176.600 -0.615 0.000 1.048 249 K CA 1.433 57.402 56.287 -0.530 0.000 0.940 249 K CB 0.045 32.025 32.500 -0.867 0.000 0.729 249 K HN 0.301 nan 8.250 nan 0.000 0.451 250 Y N -0.458 119.845 120.300 0.005 0.000 2.585 250 Y HA 0.012 4.562 4.550 0.000 0.000 0.272 250 Y C 1.636 177.452 175.900 -0.139 0.000 1.119 250 Y CA -0.259 57.836 58.100 -0.009 0.000 1.255 250 Y CB 0.030 38.587 38.460 0.161 0.000 1.284 250 Y HN 0.083 nan 8.280 nan 0.000 0.499 251 N N 1.056 119.783 118.700 0.046 0.000 2.521 251 N HA -0.108 4.631 4.740 -0.002 0.000 0.188 251 N C 0.067 175.508 175.510 -0.116 0.000 1.146 251 N CA 0.848 53.831 53.050 -0.113 0.000 0.893 251 N CB -0.330 38.192 38.487 0.059 0.000 0.975 251 N HN 0.430 nan 8.380 nan 0.000 0.451 252 E N -0.305 119.842 120.200 -0.088 0.000 2.736 252 E HA 0.106 4.455 4.350 -0.002 0.000 0.208 252 E C 0.265 176.811 176.600 -0.090 0.000 0.996 252 E CA -0.061 56.287 56.400 -0.086 0.000 1.104 252 E CB 0.224 29.886 29.700 -0.065 0.000 1.111 252 E HN 0.635 nan 8.360 nan 0.000 0.455 253 Q N -1.265 118.470 119.800 -0.108 0.000 1.891 253 Q HA 0.015 4.354 4.340 -0.002 0.000 0.206 253 Q C 1.408 177.336 176.000 -0.120 0.000 0.710 253 Q CA 0.381 56.127 55.803 -0.094 0.000 0.840 253 Q CB -0.007 28.695 28.738 -0.060 0.000 1.211 253 Q HN 0.168 nan 8.270 nan 0.000 0.424 254 V N -1.308 118.491 119.914 -0.193 0.000 3.621 254 V HA 0.425 4.544 4.120 -0.002 0.000 0.285 254 V C 0.696 176.564 176.094 -0.375 0.000 1.346 254 V CA -0.183 61.959 62.300 -0.264 0.000 1.104 254 V CB -0.013 31.636 31.823 -0.290 0.000 0.913 254 V HN 0.105 nan 8.190 nan 0.000 0.432 255 L N 2.096 123.107 121.223 -0.354 0.000 2.325 255 L HA 0.533 4.872 4.340 -0.002 0.000 0.279 255 L C 0.102 176.837 176.870 -0.225 0.000 1.054 255 L CA -0.363 54.272 54.840 -0.341 0.000 0.804 255 L CB 1.082 42.954 42.059 -0.312 0.000 1.200 255 L HN 0.228 nan 8.230 nan 0.000 0.436 256 N N 0.901 119.474 118.700 -0.212 0.000 2.408 256 N HA 0.197 4.936 4.740 -0.002 0.000 0.260 256 N C 0.834 176.275 175.510 -0.114 0.000 1.242 256 N CA 0.047 53.009 53.050 -0.147 0.000 0.959 256 N CB 1.328 39.730 38.487 -0.142 0.000 1.201 256 N HN 0.727 nan 8.380 nan 0.000 0.511 257 A N 0.600 123.370 122.820 -0.083 0.000 1.948 257 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 257 A C 1.214 178.765 177.584 -0.054 0.000 1.177 257 A CA 2.128 54.128 52.037 -0.062 0.000 0.636 257 A CB -0.554 18.418 19.000 -0.048 0.000 0.815 257 A HN 0.798 nan 8.150 nan 0.000 0.449 258 D N -2.120 118.245 120.400 -0.057 0.000 2.336 258 D HA 0.273 4.912 4.640 -0.002 0.000 0.229 258 D C 1.164 177.439 176.300 -0.042 0.000 1.061 258 D CA 0.963 54.938 54.000 -0.041 0.000 0.875 258 D CB -0.684 40.096 40.800 -0.034 0.000 0.904 258 D HN 0.843 nan 8.370 nan 0.000 0.525 259 G N 0.153 108.913 108.800 -0.066 0.000 2.205 259 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.261 259 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.261 259 G C 0.546 175.381 174.900 -0.109 0.000 0.980 259 G CA 0.625 45.687 45.100 -0.064 0.000 0.632 259 G HN 0.817 nan 8.290 nan 0.000 0.533 260 T N -0.856 113.608 114.554 -0.150 0.000 2.899 260 T HA 0.722 5.071 4.350 -0.002 0.000 0.295 260 T C 0.536 174.979 174.700 -0.428 0.000 1.033 260 T CA 0.534 62.481 62.100 -0.255 0.000 1.084 260 T CB 1.977 70.724 68.868 -0.201 0.000 0.979 260 T HN 1.727 nan 8.240 nan 0.000 0.532 261 A N 2.220 124.604 122.820 -0.728 0.000 2.327 261 A HA 0.406 4.725 4.320 -0.002 0.000 0.283 261 A C 0.392 177.410 177.584 -0.943 0.000 1.127 261 A CA -0.851 50.599 52.037 -0.979 0.000 0.810 261 A CB 0.219 18.259 19.000 -1.599 0.000 1.066 261 A HN 0.888 nan 8.150 nan 0.000 0.492 262 Q N 2.215 121.664 119.800 -0.585 0.000 2.566 262 Q HA 0.111 4.450 4.340 -0.002 0.000 0.221 262 Q C -0.296 175.594 176.000 -0.183 0.000 1.195 262 Q CA -0.123 55.492 55.803 -0.313 0.000 0.967 262 Q CB 0.237 28.873 28.738 -0.170 0.000 1.337 262 Q HN 0.909 nan 8.270 nan 0.000 0.553 263 W N 0.456 121.728 121.300 -0.046 0.000 2.341 263 W HA -0.198 4.462 4.660 -0.001 0.000 0.283 263 W C 1.787 178.201 176.519 -0.175 0.000 1.215 263 W CA 0.383 57.659 57.345 -0.115 0.000 1.211 263 W CB 0.009 29.388 29.460 -0.135 0.000 1.131 263 W HN 0.715 nan 8.180 nan 0.000 0.552 264 H N -0.088 119.062 119.070 0.134 0.000 2.462 264 H HA -0.058 4.497 4.556 -0.002 0.000 0.292 264 H C 1.986 177.325 175.328 0.019 0.000 1.049 264 H CA 1.403 57.486 56.048 0.059 0.000 1.334 264 H CB 0.015 29.804 29.762 0.045 0.000 1.404 264 H HN 0.044 nan 8.280 nan 0.000 0.544 265 K N 1.550 122.006 120.400 0.094 0.000 2.062 265 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 265 K C 2.133 178.753 176.600 0.033 0.000 1.051 265 K CA 0.523 56.832 56.287 0.037 0.000 0.941 265 K CB -0.593 31.901 32.500 -0.011 0.000 0.719 265 K HN 0.087 nan 8.250 nan 0.000 0.440 266 L N 0.669 121.915 121.223 0.039 0.000 2.042 266 L HA -0.074 4.265 4.340 -0.002 0.000 0.210 266 L C 2.062 178.929 176.870 -0.004 0.000 1.076 266 L CA 1.476 56.346 54.840 0.050 0.000 0.749 266 L CB -0.831 41.287 42.059 0.097 0.000 0.893 266 L HN 0.332 nan 8.230 nan 0.000 0.432 267 L N -0.195 120.992 121.223 -0.060 0.000 2.012 267 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 267 L C 2.495 179.320 176.870 -0.076 0.000 1.073 267 L CA 2.241 56.986 54.840 -0.158 0.000 0.748 267 L CB -0.824 41.096 42.059 -0.230 0.000 0.891 267 L HN 0.525 nan 8.230 nan 0.000 0.431 268 E N -0.936 119.256 120.200 -0.014 0.000 2.058 268 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 268 E C 2.181 178.789 176.600 0.014 0.000 0.997 268 E CA 1.979 58.385 56.400 0.010 0.000 0.801 268 E CB -0.195 29.521 29.700 0.028 0.000 0.746 268 E HN 0.564 nan 8.360 nan 0.000 0.450 269 M N 0.011 119.629 119.600 0.029 0.000 2.117 269 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 269 M C 2.281 178.609 176.300 0.047 0.000 1.065 269 M CA 1.388 56.717 55.300 0.049 0.000 1.114 269 M CB -0.210 32.451 32.600 0.102 0.000 1.361 269 M HN 0.193 nan 8.290 nan 0.000 0.408 270 I N -0.074 120.516 120.570 0.033 0.000 2.286 270 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 270 I C 1.362 177.482 176.117 0.005 0.000 1.104 270 I CA 0.980 62.292 61.300 0.020 0.000 1.397 270 I CB -0.362 37.629 38.000 -0.016 0.000 1.072 270 I HN 0.268 nan 8.210 nan 0.000 0.417 271 N N 0.814 119.506 118.700 -0.013 0.000 2.383 271 N HA 0.032 4.771 4.740 -0.002 0.000 0.192 271 N C -0.309 175.214 175.510 0.021 0.000 1.141 271 N CA 0.214 53.266 53.050 0.003 0.000 0.851 271 N CB 0.141 38.622 38.487 -0.009 0.000 0.976 271 N HN 0.573 nan 8.380 nan 0.000 0.465 272 E N 0.000 120.211 120.200 0.019 0.000 2.725 272 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 272 E CA 0.000 56.413 56.400 0.021 0.000 0.976 272 E CB 0.000 29.712 29.700 0.021 0.000 0.812 272 E HN 0.000 nan 8.360 nan 0.000 0.440